MiMeDB: Showing metabocard for fumarate (MMDBc0054486)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:14:59 UTC

Update Date

2022-08-12 20:09:00 UTC

MiMeDB ID

MMDBc0054486

Metabolite Identification

Common Name

fumarate

Description

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-But-2-enedioate	ChEBI
(e)-2-Butenedioic acid, ion(2-)	ChEBI
FUMARATE	ChEBI
(2E)-But-2-enedioic acid	Generator
(e)-2-Butenedioate, ion(2-)	Generator
FUMARic acid	Generator
Fumaric acid(2-)	Generator

Chemical Formula

C₄H₂O₄

Average Molecular Weight

114.0563

Monoisotopic Molecular Weight

113.995308552

IUPAC Name

(2E)-but-2-enedioate

Traditional Name

fumarate

CAS Registry Number

Not Available

SMILES

[O-]C(=O)\C=C\C([O-])=O

InChI Identifier

InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+

InChI Key

VZCYOOQTPOCHFL-OWOJBTEDSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Fatty acyl
Fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

C4-dicarboxylate (CHEBI:29806 )
butenedioate (CHEBI:29806 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	206 g/L	ALOGPS
logP	-0.02	ALOGPS
logP	-0.041	ChemAxon
logS	0.14	ALOGPS
pKa (Strongest Acidic)	3.55	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	80.26 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	46.28 m³·mol⁻¹	ChemAxon
Polarizability	8.65 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-0fb7e1e70e1b6593087a	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066r-4900000000-14715d8c07c76c33a334	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9100000000-e5d23e84a50c147f30ca	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-bf04fad566209449502e	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1900000000-03760041f7d622139027	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0c29-9200000000-db922e36373627c06cfe	2016-09-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		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

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites
Fungi	Ascomycota	11	Human Feces
	Proteobacteria	343	Human ; Chicken ; Human Feces; Pig ; Cattle ; Rat ; Turkey ; Sheep ; Dog
	Firmicutes	135	Human Feces; Human ; Cattle ; Catfish
	Chlamydiae	4	Human
	Actinobacteria	46	Cattle ; Human
	Deinococcus-Thermus	6
Archaea	Euryarchaeota	28
	Spirochaetes	6	Human
	Cyanobacteria	31	Human
	Crenarchaeota	1	Human Feces
		1
Fungi	Mucoromycota	1
	Aquificae	3
	Tenericutes	1
	Thermotogae	3
	Acidobacteria	3
	Bacteroidetes	5	Human
	Chloroflexi	9
	Chlorobi	8
NULL	Proteobacteria	2
NULL	Firmicutes	1
	Euryarchaeota	1	Human
Archaea	Thaumarchaeota	1
Archaea	Crenarchaeota	8
	Planctomycetes	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

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

Not Available

BioCyc ID

FUM

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5460307

PDB ID

Not Available

ChEBI ID

29806

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for fumarate (MMDBc0054486)

MOL for #<Metabolite:0x0000564abba32b70>

3D MOL for #<Metabolite:0x0000564abba32b70>

3D SDF for #<Metabolite:0x0000564abba32b70>

3D-SDF for #<Metabolite:0x0000564abba32b70>

PDB for #<Metabolite:0x0000564abba32b70>

3D PDB for #<Metabolite:0x0000564abba32b70>

SMILES for #<Metabolite:0x0000564abba32b70>

INCHI for #<Metabolite:0x0000564abba32b70>

Structure for #<Metabolite:0x0000564abba32b70>

3D Structure for #<Metabolite:0x0000564abba32b70>