MiMeDB: Showing metabocard for (2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid (MMDBc0032924)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:27:33 UTC

Update Date

2022-08-31 21:48:38 UTC

Metabolite ID

MMDBc0032924

Metabolite Identification

Common Name

(2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid

Description

Structure

MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      12.880 -21.325   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.541 -20.559   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.202 -21.317   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.194 -22.858   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.526 -23.631   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.518 -25.172   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.849 -25.938   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      10.179 -25.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.863 -23.624   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.855 -25.164   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      11.544 -19.018   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.532 -22.843   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.171 -27.463   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    3   11    1                                                  
CONECT    3    4    2                                                       
CONECT    4    3    9    5                                                  
CONECT    5    4    6                                                       
CONECT    6    7    8    5                                                  
CONECT    7    6                                                            
CONECT    8    6   13                                                       
CONECT    9    4   10   12                                                  
CONECT   10    9                                                            
CONECT   11    2                                                            
CONECT   12    9                                                            
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

Synonyms

Value	Source
(e)-2-(Methoxycarbonylmethyl)butenedioate	ChEBI
(e)-2-(Methoxycarbonylmethyl)butenedioic acid	Generator
(2E)-2-(Methoxycarbonylmethyl)but-2-enedioate	Generator

Molecular Formula

C₇H₈O₆

Average Mass

188.1348

Monoisotopic Mass

188.032087988

IUPAC Name

(2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid

Traditional Name

(2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C\C(=C/C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/b4-2+

InChI Key

MRNZYUAGJLJQAM-DUXPYHPUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Fatty acid methyl ester
Fatty acid ester
Fatty acyl
Methyl ester
Carboxylic acid ester
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dicarboxylic acid (CHEBI:15661 )
methyl ester (CHEBI:15661 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	6.22 g/L	ALOGPS
logP	-0.02	ALOGPS
logP	-0.38	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.51	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	40 m³·mol⁻¹	ChemAxon
Polarizability	16.28 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-4900000000-2037808c2faf5267c9a3	2016-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-059i-0900000000-b9b8172675fbf50735a4	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-2900000000-78b5436c5203bf88bc63	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dj-6900000000-6e260e5c08d47dbaed5f	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000l-0900000000-444fd352ebbd5fd620c5	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01p6-1900000000-72f360f225bbf5c8b364	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9400000000-7c596ebd699a393d4851	2016-09-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

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

C11515

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281932

PDB ID

Not Available

ChEBI ID

15661

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Authors unspecified: Ongoing and future developments at the Universal Protein Resource. Nucleic Acids Res. 2011 Jan;39(Database issue):D214-9. doi: 10.1093/nar/gkq1020. Epub 2010 Nov 4. [PubMed:21051339 ]
Scheer M, Grote A, Chang A, Schomburg I, Munaretto C, Rother M, Sohngen C, Stelzer M, Thiele J, Schomburg D: BRENDA, the enzyme information system in 2011. Nucleic Acids Res. 2011 Jan;39(Database issue):D670-6. doi: 10.1093/nar/gkq1089. Epub 2010 Nov 9. [PubMed:21062828 ]

Showing metabocard for (2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid (MMDBc0032924)

MOL for #<Metabolite:0x00007fdb54354ad0>

3D MOL for #<Metabolite:0x00007fdb54354ad0>

3D SDF for #<Metabolite:0x00007fdb54354ad0>

3D-SDF for #<Metabolite:0x00007fdb54354ad0>

PDB for #<Metabolite:0x00007fdb54354ad0>

3D PDB for #<Metabolite:0x00007fdb54354ad0>

SMILES for #<Metabolite:0x00007fdb54354ad0>

INCHI for #<Metabolite:0x00007fdb54354ad0>

Structure for #<Metabolite:0x00007fdb54354ad0>

3D Structure for #<Metabolite:0x00007fdb54354ad0>