Showing Compound Methyl hydrogen fumarate (FDB011972)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:55 UTC

Update date

2019-11-26 03:05:51 UTC

Primary ID

FDB011972

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Methyl hydrogen fumarate

Description

Methyl hydrogen fumarate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Methyl hydrogen fumarate.

CAS Number

2756-87-8

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
(2E)-4-Methoxy-4-oxo-2-butenoic acid	HMDB
(2E)-4-methoxy-4-oxo-2-butenoic acid	biospider
2-Butenedioic acid (e)-, monomethyl ester	HMDB
2-Butenedioic acid (E)-, monomethyl ester	biospider
Fumaric acid monomethyl ester	HMDB
Fumaric acid, methyl ester	HMDB
Fumaric acid, monomethyl ester	HMDB
Methyl hydrogen fumarate	db_source
Methyl hydrogen fumaric acid	Generator
mono-Methyl fumarate	HMDB

Showing 1 to 10 of 12 entries

Predicted Properties

Property	Value	Source
Water Solubility	40.1 g/L	ALOGPS
logP	0.39	ALOGPS
logP	0.34	ChemAxon
logS	-0.51	ALOGPS
pKa (Strongest Acidic)	2.91	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	29.38 m³·mol⁻¹	ChemAxon
Polarizability	11.31 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

Chemical Formula

C5H6O4

IUPAC name

(2Z)-4-methoxy-4-oxobut-2-enoic acid

InChI Identifier

InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2-

InChI Key

NKHAVTQWNUWKEO-IHWYPQMZSA-N

Isomeric SMILES

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

Average Molecular Weight

130.0987

Monoisotopic Molecular Weight

130.02660868

Classification

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Biological location:

Biofluid and excreta:

Urine

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 46.16%; H 4.65%; O 49.19%	DFC
Melting Point	Mp 144.5°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Methyl hydrogen fumarate, non-derivatized, GC-MS Spectrum	splash10-0w4i-9200000000-7ecdda048539e621b07d	Spectrum
GC-MS	Methyl hydrogen fumarate, non-derivatized, GC-MS Spectrum	splash10-0w4i-9200000000-7ecdda048539e621b07d	Spectrum
Predicted GC-MS	Methyl hydrogen fumarate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05fr-9100000000-a71e4aca283871539c13	Spectrum
Predicted GC-MS	Methyl hydrogen fumarate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dr-9600000000-8efaa5768632c7796b34	Spectrum
Predicted GC-MS	Methyl hydrogen fumarate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Methyl hydrogen fumarate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001j-9800000000-ee99c15b22a4380c2247	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01qj-9400000000-0ec372c378315e5aedca	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-1050121173fb2950a861	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-6900000000-5f7c980abbdf59d517e7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-9500000000-a9be74a48537ffa1d750	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udj-9000000000-9d252af084e5819ba8ec	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9300000000-54db977ec5b7475bbb34	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uxr-9000000000-3181d15ded39f2fedf50	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0v4i-9000000000-702b29335347d8bb1ecb	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9100000000-62bb6c6140de0869d984	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pbl-9000000000-72597347cc177bae0e65	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfr-9000000000-9a7c01bcfdc820a529ee	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4510649

ChEMBL ID

CHEMBL3181865

KEGG Compound ID

Not Available

Pubchem Compound ID

5354456

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33809

CRC / DFC (Dictionary of Food Compounds) ID

CVQ85-P:HCD32-K

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Methyl hydrogen fumarate (FDB011972)

Structure for FDB011972 (Methyl hydrogen fumarate)