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 00:55:27 UTC

Update Date

2023-02-21 17:29:53 UTC

HMDB ID

HMDB0060347

Secondary Accession Numbers

HMDB60347

Metabolite Identification

Common Name

2-Chloromaleylacetate

Description

2-Chloromaleylacetate 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-Chloromaleylacetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HEADER    PROTEIN                                 19-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-12         0                                  
HETATM    1  C   UNK     0      31.052 -20.139   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.713 -19.364   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.384 -19.364   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      31.052 -21.683   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      29.713 -17.827   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.711 -20.126   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.052 -17.058   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0      28.381 -17.058   0.000  0.00  0.00          Cl+0
HETATM    9  O   UNK     0      35.037 -19.358   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      33.717 -21.658   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      31.052 -15.520   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      32.378 -17.827   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    1                                                            
CONECT    5    2    7    8                                                  
CONECT    6    3    9   10                                                  
CONECT    7    5   11   12                                                  
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    6                                                            
CONECT   11    7                                                            
CONECT   12    7                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Chloromaleylacetic acid	Generator
2-Chloromaleylacetate, (e)-isomer	HMDB
2-Chloro-4-oxo-(Z)-2-hexenedioic acid	HMDB
(2E)-2-Chloro-4-oxohex-2-enedioate	Generator

Chemical Formula

C₆H₅ClO₅

Average Molecular Weight

192.554

Monoisotopic Molecular Weight

191.982550977

IUPAC Name

(2E)-2-chloro-4-oxohex-2-enedioic acid

Traditional Name

2-chloromaleylacetate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H5ClO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/b4-1+

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organochlorine compound (CHEBI:28489 )

Ontology

Not Available

Exogenous (HMDB: HMDB0060347)

Process

Not Available

Role

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	3.85 g/L	ALOGPS
logP	0.3	ALOGPS
logP	0.57	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	2.01	ChemAxon
pKa (Strongest Basic)	-8	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	39.29 m³·mol⁻¹	ChemAxon
Polarizability	15.26 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]+	136.687	30932474
DeepCCS	[M-H]-	132.861	30932474
DeepCCS	[M-2H]-	170.422	30932474
DeepCCS	[M+Na]+	145.961	30932474
AllCCS	[M+H]+	139.7	32859911
AllCCS	[M+H-H2O]+	135.9	32859911
AllCCS	[M+NH4]+	143.3	32859911
AllCCS	[M+Na]+	144.3	32859911
AllCCS	[M-H]-	133.6	32859911
AllCCS	[M+Na-2H]-	135.0	32859911
AllCCS	[M+HCOO]-	136.7	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 × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.33 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1391 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.15 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1017.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	348.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	70.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	209.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	69.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	271.4 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	336.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	262.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	664.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	173.3 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	976.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	234.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	243.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	748.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	243.5 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	368.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Chloromaleylacetate	OC(=O)CC(=O)\C=C(\Cl)C(O)=O	2568.2	Standard polar	33892256
2-Chloromaleylacetate	OC(=O)CC(=O)\C=C(\Cl)C(O)=O	1314.3	Standard non polar	33892256
2-Chloromaleylacetate	OC(=O)CC(=O)\C=C(\Cl)C(O)=O	1713.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Chloromaleylacetate,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)/C=C(/Cl)C(=O)O	1630.4	Semi standard non polar	33892256
2-Chloromaleylacetate,1TMS,isomer #2	C[Si](C)(C)OC(=O)/C(Cl)=C\C(=O)CC(=O)O	1600.4	Semi standard non polar	33892256
2-Chloromaleylacetate,1TMS,isomer #3	C[Si](C)(C)OC(=CC(=O)O)/C=C(/Cl)C(=O)O	1779.2	Semi standard non polar	33892256
2-Chloromaleylacetate,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)/C=C(/Cl)C(=O)O[Si](C)(C)C	1705.5	Semi standard non polar	33892256
2-Chloromaleylacetate,2TMS,isomer #2	C[Si](C)(C)OC(=O)C=C(/C=C(/Cl)C(=O)O)O[Si](C)(C)C	1829.0	Semi standard non polar	33892256
2-Chloromaleylacetate,2TMS,isomer #3	C[Si](C)(C)OC(=O)/C(Cl)=C\C(=CC(=O)O)O[Si](C)(C)C	1815.9	Semi standard non polar	33892256
2-Chloromaleylacetate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C=C(/C=C(/Cl)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	1831.3	Semi standard non polar	33892256
2-Chloromaleylacetate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C=C(/C=C(/Cl)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	1733.2	Standard non polar	33892256
2-Chloromaleylacetate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C=C(/C=C(/Cl)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	1850.1	Standard polar	33892256
2-Chloromaleylacetate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)/C=C(/Cl)C(=O)O	1896.5	Semi standard non polar	33892256
2-Chloromaleylacetate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)/C(Cl)=C\C(=O)CC(=O)O	1858.8	Semi standard non polar	33892256
2-Chloromaleylacetate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CC(=O)O)/C=C(/Cl)C(=O)O	2032.8	Semi standard non polar	33892256
2-Chloromaleylacetate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)/C=C(/Cl)C(=O)O[Si](C)(C)C(C)(C)C	2165.5	Semi standard non polar	33892256
2-Chloromaleylacetate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C=C(/C=C(/Cl)C(=O)O)O[Si](C)(C)C(C)(C)C	2274.5	Semi standard non polar	33892256
2-Chloromaleylacetate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)/C(Cl)=C\C(=CC(=O)O)O[Si](C)(C)C(C)(C)C	2300.6	Semi standard non polar	33892256
2-Chloromaleylacetate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C=C(/C=C(/Cl)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2482.2	Semi standard non polar	33892256
2-Chloromaleylacetate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C=C(/C=C(/Cl)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2290.1	Standard non polar	33892256
2-Chloromaleylacetate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C=C(/C=C(/Cl)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2227.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloromaleylacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000x-7900000000-564c35de9811197c3105	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloromaleylacetate GC-MS (2 TMS) - 70eV, Positive	splash10-00di-9261000000-a3dab0caf61c0ad26700	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloromaleylacetate 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-Chloromaleylacetate 10V, Positive-QTOF	splash10-00dj-0900000000-5324c0b03119e3de9f84	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloromaleylacetate 20V, Positive-QTOF	splash10-0fiv-1900000000-64895f90480113676ffe	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloromaleylacetate 40V, Positive-QTOF	splash10-0k9f-9300000000-797b6150466f617bc83c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloromaleylacetate 10V, Negative-QTOF	splash10-0005-0900000000-98dba028bd2451bc3779	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloromaleylacetate 20V, Negative-QTOF	splash10-0002-1900000000-80b7ad2117404c17164a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloromaleylacetate 40V, Negative-QTOF	splash10-0zfr-6900000000-7cc96898f5db46c65086	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloromaleylacetate 10V, Positive-QTOF	splash10-0007-1900000000-0d870c0435d10534e7e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloromaleylacetate 20V, Positive-QTOF	splash10-115l-9600000000-4adc2c86dafb795ff0b3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloromaleylacetate 40V, Positive-QTOF	splash10-0udi-9800000000-4187e020fa15c4fb1fc9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloromaleylacetate 10V, Negative-QTOF	splash10-0udj-0900000000-a6f60a88e408466a101b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloromaleylacetate 20V, Negative-QTOF	splash10-0w34-5900000000-2dce98788fe1d87a5442	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloromaleylacetate 40V, Negative-QTOF	splash10-001i-9100000000-3eef4747c7f10b418a6d	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

C00007488

Chemspider ID

Not Available

KEGG Compound ID

C06329

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9776838

PDB ID

Not Available

ChEBI ID

Not Available

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

cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide + Water → 2-Chloromaleylacetate	details

Showing metabocard for 2-Chloromaleylacetate (HMDB0060347)

MOL for HMDB0060347 (2-Chloromaleylacetate)

3D MOL for HMDB0060347 (2-Chloromaleylacetate)

3D SDF for HMDB0060347 (2-Chloromaleylacetate)

3D-SDF for HMDB0060347 (2-Chloromaleylacetate)

PDB for HMDB0060347 (2-Chloromaleylacetate)

3D PDB for HMDB0060347 (2-Chloromaleylacetate)

SMILES for HMDB0060347 (2-Chloromaleylacetate)

INCHI for HMDB0060347 (2-Chloromaleylacetate)

Structure for HMDB0060347 (2-Chloromaleylacetate)

3D Structure for HMDB0060347 (2-Chloromaleylacetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

Reactions