Livestock Metabolome Database: Showing metabocard for Maleic anhydride (LMDB00890)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-08-01 08:04:07 UTC

Update Date

2016-08-02 20:15:42 UTC

Lmdb

LMDB00890

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Maleic anhydride

Description

maleic anhydride, also known as MA or 2,5-furandione, belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Based on a literature review a significant number of articles have been published on maleic anhydride.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,5-Furandione	ChEBI
cis-Butenedioic anhydride	ChEBI
Dihydro-2,5-dioxofuran	ChEBI
MA	ChEBI
Maleic acid anhydride	ChEBI
Toxilic anhydride	ChEBI
Maleate anhydride	Generator
2,5 Furandiones	MeSH
2,5-Furandiones	MeSH
Anhydride, maleic	MeSH
Anhydrides, maleic	MeSH
Maleic anhydride	MeSH
Maleic anhydrides	MeSH

Chemical Formula

C₄H₂O₃

Average Molecular Weight

98.057

Monoisotopic Molecular Weight

98.000393924

IUPAC Name

2,5-dihydrofuran-2,5-dione

Traditional Name

maleic anhydride

CAS Registry Number

Not Available

SMILES

O=C1OC(=O)C=C1

InChI Identifier

InChI=1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H

InChI Key

FPYJFEHAWHCUMM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Furanones

Direct Parent

Butenolides

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
2-furanone
Carboxylic acid anhydride
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

furans (CHEBI:474859 )
cyclic dicarboxylic anhydride (CHEBI:474859 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	0.02	ALOGPS
logP	0.56	ChemAxon
logS	0.12	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	21.4 m³·mol⁻¹	ChemAxon
Polarizability	7.6 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fba-9000000000-076b3df6610ba137eb2e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-5f6845ace508aeaa87d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-cf7ac51b61d4c8e9cbc7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-ede838acdc33a7a4b613	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-cc8e285ae469d64c11b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f6t-9000000000-62adcf1aa8a542f56814	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-9000000000-53b4cefef5376dc76cb0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6t-9000000000-87c59362a17d1ea2f957	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f6t-9000000000-ce3a4cd3672b1e603c24	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-9000000000-b0461a540698308bc1db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006t-9000000000-ecbf5c459973ee633721	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-9000000000-1ffa1bf7e22e198f9374	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udl-9000000000-aabfe4f454de332b7688	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Urine

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Urine	Detected but not Quantified	Not Applicable	Not Available	Equine	E. E. Escalona, J...	details

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0254311

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Maleic_anhydride

Chemspider ID

7635

ChEBI ID

474859

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Maleic anhydride (LMDB00890)

Structure for LMDB00890 (Maleic anhydride)