MiMeDB: Showing metabocard for 2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid (MMDBc0055200)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:46:04 UTC

Update Date

2022-08-12 20:09:16 UTC

Metabolite ID

MMDBc0055200

Metabolite Identification

Common Name

2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid

Description

2-(carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate(2-), also known as 2-carboxylato-2,5-dihydro-5-oxofuran-2-acetate or 4-carboxylatomuconolactone(2-), belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on 2-(carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate(2-).

Structure

MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.597   2.904   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.627   4.049   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.073   1.440   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.477   2.904   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.505   4.689   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    7                                                       
CONECT    3    4    7                                                       
CONECT    4    3    8    9                                                  
CONECT    5    1   10   13                                                  
CONECT    6    7   11   12                                                  
CONECT    7    2    3    6   13                                             
CONECT    8    4                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    6                                                            
CONECT   13    5    7                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

Synonyms

Value	Source
2-(Carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate dianion	ChEBI
2-(Carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-carboxylate dianion	ChEBI
2-(Carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-carboxylate(2-)	ChEBI
2-(Carboxymethyl)-5-oxo-2,5-dihydro-2-furoate	ChEBI
2-Carboxylato-2,5-dihydro-5-oxofuran-2-acetate	ChEBI
4-Carboxylatomuconolactone(2-)	ChEBI
2-(Carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoic acid dianion	Generator
2-(Carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-carboxylic acid dianion	Generator
2-(Carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-carboxylic acid(2-)	Generator
2-(Carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid	Generator
2-Carboxylato-2,5-dihydro-5-oxofuran-2-acetic acid	Generator
2-(Carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoic acid(2-)	Generator

Molecular Formula

C₇H₄O₆

Average Mass

184.104

Monoisotopic Mass

184.001885009

IUPAC Name

2-(carboxymethyl)-5-oxo-2,5-dihydrofuran-2-carboxylate

Traditional Name

2-(carboxymethyl)-5-oxofuran-2-carboxylate

CAS Registry Number

Not Available

SMILES

[O-]C(=O)CC1(OC(=O)C=C1)C([O-])=O

InChI Identifier

InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/p-2

InChI Key

DHCUIDTZCMREHG-UHFFFAOYSA-L

Chemical Taxonomy

Functional Ontology

Physical Properties

Spectra

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for 2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid (MMDBc0055200)

MOL for #<Metabolite:0x00007fd59e80dbf0>

3D MOL for #<Metabolite:0x00007fd59e80dbf0>

3D SDF for #<Metabolite:0x00007fd59e80dbf0>

3D-SDF for #<Metabolite:0x00007fd59e80dbf0>

PDB for #<Metabolite:0x00007fd59e80dbf0>

3D PDB for #<Metabolite:0x00007fd59e80dbf0>

SMILES for #<Metabolite:0x00007fd59e80dbf0>

INCHI for #<Metabolite:0x00007fd59e80dbf0>

Structure for #<Metabolite:0x00007fd59e80dbf0>

3D Structure for #<Metabolite:0x00007fd59e80dbf0>