Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 00:56:23 UTC

Update Date

2022-03-07 03:17:43 UTC

HMDB ID

HMDB0060361

Secondary Accession Numbers

HMDB60361

Metabolite Identification

Common Name

2,3,5-Trichloromaleylacetate

Description

2,3,5-Trichloromaleylacetate 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. 2,3,5-Trichloromaleylacetate is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,3,5-Trichloromaleylacetate 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05161317562D          

 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
    2.0625   -0.7145    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
   -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
    1.2375    0.7145    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
    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
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060361

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Cl3O5/c7-1(2(8)5(11)12)4(10)3(9)6(13)14/h3H,(H,11,12)(H,13,14)/b2-1-

> <INCHI_KEY>
ADCWUQBAGPEBME-UPHRSURJSA-N

> <FORMULA>
C6H3Cl3O5

> <MOLECULAR_WEIGHT>
261.444

> <EXACT_MASS>
259.904606327

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.133112534652433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2,3,5-trichloro-4-oxohex-2-enedioic acid

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.5982776659999998

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9858637273499906

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6755000392637536

> <JCHEM_PKA_STRONGEST_BASIC>
-9.710302300389943

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
48.474000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C6H3cl3O5

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       1.540   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       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       2.310   1.334   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 Cl   UNK     0       4.620   0.000   0.000  0.00  0.00          Cl+0
HETATM   10  O   UNK     0       1.540  -2.667   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.160  -2.667   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.850  -4.001   0.000  0.00  0.00           O+0
CONECT    1    2    4    7                                                  
CONECT    2    1    5    8                                                  
CONECT    3    4    6    9                                                  
CONECT    4    1    3   10                                                  
CONECT    5    2   11   12                                                  
CONECT    6    3   13   14                                                  
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    5                                                            
CONECT   13    6                                                            
CONECT   14    6                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3,5-Trichloromaleylacetic acid	Generator
2,3,5-Trichloromaleylacetate	Generator

Chemical Formula

C₆H₃Cl₃O₅

Average Molecular Weight

261.444

Monoisotopic Molecular Weight

259.904606327

IUPAC Name

(2Z)-2,3,5-trichloro-4-oxohex-2-enedioic acid

Traditional Name

C6H3cl3O5

CAS Registry Number

Not Available

SMILES

OC(=O)C(Cl)C(=O)C(\Cl)=C(\Cl)C(O)=O

InChI Identifier

InChI=1S/C6H3Cl3O5/c7-1(2(8)5(11)12)4(10)3(9)6(13)14/h3H,(H,11,12)(H,13,14)/b2-1-

InChI Key

ADCWUQBAGPEBME-UPHRSURJSA-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Medium-chain keto acids and derivatives

Direct Parent

Medium-chain keto acids and derivatives

Alternative Parents

Substituents

Medium-chain keto acid
Beta-keto acid
Halogenated fatty acid
B'-hydroxy-alpha,beta-unsaturated-ketone
Beta-hydroxy ketone
Unsaturated fatty acid
1,3-dicarbonyl compound
Alpha-branched alpha,beta-unsaturated-ketone
Dicarboxylic acid or derivatives
Fatty acyl
Alpha-halocarboxylic acid
Alpha,beta-unsaturated ketone
Alpha-chloroketone
Alpha-haloketone
Vinylogous halide
Enone
Acryloyl-group
Alpha-halocarboxylic acid or derivatives
Ketone
Carboxylic acid derivative
Vinyl chloride
Vinyl halide
Haloalkene
Chloroalkene
Carboxylic acid
Organic oxygen compound
Organohalogen compound
Carbonyl group
Organochloride
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alkyl halide
Alkyl chloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organochlorine compound (CHEBI:19297 )
oxo dicarboxylic acid (CHEBI:19297 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	1.72	ALOGPS
logP	1.6	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	1.68	ChemAxon
pKa (Strongest Basic)	-9.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	48.47 m³·mol⁻¹	ChemAxon
Polarizability	19.13 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	148.29	30932474
DeepCCS	[M-H]-	145.932	30932474
DeepCCS	[M-2H]-	179.947	30932474
DeepCCS	[M+Na]+	154.711	30932474
AllCCS	[M+H]+	149.6	32859911
AllCCS	[M+H-H2O]+	146.2	32859911
AllCCS	[M+NH4]+	152.7	32859911
AllCCS	[M+Na]+	153.7	32859911
AllCCS	[M-H]-	142.6	32859911
AllCCS	[M+Na-2H]-	143.6	32859911
AllCCS	[M+HCOO]-	144.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	5.38 minutes	32390414
Predicted by Siyang on May 30, 2022	11.8863 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.9 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1577.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	392.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	101.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	255.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	97.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	380.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	528.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	329.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	864.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	332.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1172.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	291.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	401.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	723.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	298.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	309.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3,5-Trichloromaleylacetate	OC(=O)C(Cl)C(=O)C(\Cl)=C(\Cl)C(O)=O	2837.5	Standard polar	33892256
2,3,5-Trichloromaleylacetate	OC(=O)C(Cl)C(=O)C(\Cl)=C(\Cl)C(O)=O	1587.4	Standard non polar	33892256
2,3,5-Trichloromaleylacetate	OC(=O)C(Cl)C(=O)C(\Cl)=C(\Cl)C(O)=O	1896.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,3,5-Trichloromaleylacetate,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(Cl)C(=O)/C(Cl)=C(/Cl)C(=O)O	1841.0	Semi standard non polar	33892256
2,3,5-Trichloromaleylacetate,1TMS,isomer #2	C[Si](C)(C)OC(=O)/C(Cl)=C(/Cl)C(=O)C(Cl)C(=O)O	1802.2	Semi standard non polar	33892256
2,3,5-Trichloromaleylacetate,1TMS,isomer #3	C[Si](C)(C)OC(=C(Cl)C(=O)O)/C(Cl)=C(/Cl)C(=O)O	1920.1	Semi standard non polar	33892256
2,3,5-Trichloromaleylacetate,2TMS,isomer #1	C[Si](C)(C)OC(=O)/C(Cl)=C(/Cl)C(=O)C(Cl)C(=O)O[Si](C)(C)C	1868.3	Semi standard non polar	33892256
2,3,5-Trichloromaleylacetate,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(Cl)=C(O[Si](C)(C)C)/C(Cl)=C(/Cl)C(=O)O	1907.8	Semi standard non polar	33892256
2,3,5-Trichloromaleylacetate,2TMS,isomer #3	C[Si](C)(C)OC(=O)/C(Cl)=C(/Cl)C(O[Si](C)(C)C)=C(Cl)C(=O)O	1895.9	Semi standard non polar	33892256
2,3,5-Trichloromaleylacetate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(Cl)=C(O[Si](C)(C)C)/C(Cl)=C(/Cl)C(=O)O[Si](C)(C)C	1862.7	Semi standard non polar	33892256
2,3,5-Trichloromaleylacetate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(Cl)=C(O[Si](C)(C)C)/C(Cl)=C(/Cl)C(=O)O[Si](C)(C)C	1844.1	Standard non polar	33892256
2,3,5-Trichloromaleylacetate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(Cl)=C(O[Si](C)(C)C)/C(Cl)=C(/Cl)C(=O)O[Si](C)(C)C	2063.6	Standard polar	33892256
2,3,5-Trichloromaleylacetate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(Cl)C(=O)/C(Cl)=C(/Cl)C(=O)O	2084.0	Semi standard non polar	33892256
2,3,5-Trichloromaleylacetate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C(Cl)=C(/Cl)C(=O)C(Cl)C(=O)O	2034.4	Semi standard non polar	33892256
2,3,5-Trichloromaleylacetate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=C(Cl)C(=O)O)/C(Cl)=C(/Cl)C(=O)O	2167.1	Semi standard non polar	33892256
2,3,5-Trichloromaleylacetate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)/C(Cl)=C(/Cl)C(=O)C(Cl)C(=O)O[Si](C)(C)C(C)(C)C	2329.1	Semi standard non polar	33892256
2,3,5-Trichloromaleylacetate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(Cl)=C(O[Si](C)(C)C(C)(C)C)/C(Cl)=C(/Cl)C(=O)O	2374.1	Semi standard non polar	33892256
2,3,5-Trichloromaleylacetate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)/C(Cl)=C(/Cl)C(O[Si](C)(C)C(C)(C)C)=C(Cl)C(=O)O	2368.0	Semi standard non polar	33892256
2,3,5-Trichloromaleylacetate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(Cl)=C(O[Si](C)(C)C(C)(C)C)/C(Cl)=C(/Cl)C(=O)O[Si](C)(C)C(C)(C)C	2591.8	Semi standard non polar	33892256
2,3,5-Trichloromaleylacetate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(Cl)=C(O[Si](C)(C)C(C)(C)C)/C(Cl)=C(/Cl)C(=O)O[Si](C)(C)C(C)(C)C	2464.3	Standard non polar	33892256
2,3,5-Trichloromaleylacetate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(Cl)=C(O[Si](C)(C)C(C)(C)C)/C(Cl)=C(/Cl)C(=O)O[Si](C)(C)C(C)(C)C	2456.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,5-Trichloromaleylacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ku-2930000000-64fbe07abac2e4eb86ae	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,5-Trichloromaleylacetate GC-MS (2 TMS) - 70eV, Positive	splash10-00rl-9124000000-5c52c8a722bdf006d9e1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,5-Trichloromaleylacetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3,5-Trichloromaleylacetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,5-Trichloromaleylacetate 10V, Positive-QTOF	splash10-03dl-1190000000-d03650aa455e2fd02f2a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,5-Trichloromaleylacetate 20V, Positive-QTOF	splash10-03di-0090000000-8de4d599b4d70f2eb041	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,5-Trichloromaleylacetate 40V, Positive-QTOF	splash10-0006-9100000000-9584c99c08b848b3491b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,5-Trichloromaleylacetate 10V, Negative-QTOF	splash10-08g0-0590000000-531ea6d394d893ca85eb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,5-Trichloromaleylacetate 20V, Negative-QTOF	splash10-01ox-0390000000-9fb78f60140d1ed6bfcd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3,5-Trichloromaleylacetate 40V, Negative-QTOF	splash10-00di-4920000000-9fc0a17364aa7a819950	2017-10-06	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C18243

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9543107

PDB ID

Not Available

ChEBI ID

19297

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

2,3,5-Trichlorodienelactone + Water → 2,3,5-Trichloromaleylacetate	details

Showing metabocard for 2,3,5-Trichloromaleylacetate (HMDB0060361)

MOL for HMDB0060361 (2,3,5-Trichloromaleylacetate)

3D MOL for HMDB0060361 (2,3,5-Trichloromaleylacetate)

3D SDF for HMDB0060361 (2,3,5-Trichloromaleylacetate)

3D-SDF for HMDB0060361 (2,3,5-Trichloromaleylacetate)

PDB for HMDB0060361 (2,3,5-Trichloromaleylacetate)

3D PDB for HMDB0060361 (2,3,5-Trichloromaleylacetate)

SMILES for HMDB0060361 (2,3,5-Trichloromaleylacetate)

INCHI for HMDB0060361 (2,3,5-Trichloromaleylacetate)

Structure for HMDB0060361 (2,3,5-Trichloromaleylacetate)

3D Structure for HMDB0060361 (2,3,5-Trichloromaleylacetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions