Livestock Metabolome Database: Showing metabocard for Succinic anhydride (LMDB00685)

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

Record Information

Version

1.0

Creation Date

2016-07-13 19:55:25 UTC

Update Date

2016-07-20 21:02:43 UTC

Lmdb

LMDB00685

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Succinic anhydride

Description

Succinic anhydride, also called dihydro-2,5-furandione, is an organic compound with the molecular formula C4H4O3. It is the acid anhydride of succinic acid. Succinic anhydride has been shown to exhibit antibiotic function (PMID 4840443 ). Succinic anhydride belongs to the family of Oxolanes. These are organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,5-Diketotetrahydrofuran	ChEBI
2,5-Dioxotetrahydrofuran	ChEBI
Bernsteinsaeureanhydrid	ChEBI
Butanedioic anhydride	ChEBI
Dihydro-2,5-furandione	ChEBI
Dihydrofuran-2,5-dione	ChEBI
Succinic acid anhydride	ChEBI
Succinyl anhydride	ChEBI
Succinyl oxide	ChEBI
Tetrahydro-2,5-dioxofuran	ChEBI
Tetrahydro-2,5-furandione	ChEBI
Succinate anhydride	Generator
2,5(3H,4H)-Furandione	HMDB
2,5-Furandione, dihydro-, mono-C11-13-alkenyl derivs.	HMDB
2-Alkenyl (C11-C13) succinic acid anhydride	HMDB
Butanedioic acid,anhydride succinic anhydride	HMDB
Dihydro-2, 5-furandione	HMDB
Dihydro-2,5-diketotetrahydrofuran	HMDB
Dihydro-furan-2,5-dione	HMDB
Oxolane-2,5-dione	HMDB
Rikacid sa	HMDB
SAA	HMDB
Succinic anhydride treated bovine serum albumin	HMDB
Succinic anhydride treated bsa	HMDB
Succinyl peroxide	HMDB
Succinyloxide	HMDB
Tetrahydro-2, 5-dioxofuran	HMDB

Chemical Formula

C₄H₄O₃

Average Molecular Weight

100.0728

Monoisotopic Molecular Weight

100.016043994

IUPAC Name

oxolane-2,5-dione

Traditional Name

succinic anhydride

CAS Registry Number

108-30-5

SMILES

O=C1CCC(=O)O1

InChI Identifier

InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2

InChI Key

RINCXYDBBGOEEQ-UHFFFAOYSA-N

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

Dicarboxylic acid or derivatives
Tetrahydrofuran
Carboxylic acid anhydride
Lactone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

cyclic dicarboxylic anhydride (CHEBI:36595 )
tetrahydrofurandione (CHEBI:36595 )

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	-0.25	ALOGPS
logP	-0.26	ChemAxon
logS	0.54	ALOGPS
pKa (Strongest Basic)	-7	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	20.33 m³·mol⁻¹	ChemAxon
Polarizability	8.34 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	splash10-0kdi-9200000000-7aa5270b2ac5ed677ac4	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	splash10-0udi-2900000000-b6c9d054dced9b9c7d79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-4900000000-f15e0d8dde55d48b1642	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-751ce6ded2976303a3ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-fce94dd02c8af5927d04	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052b-9000000000-64e15626f36dab29d672	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-9000000000-d647422e00ac0f19d689	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-bd4c8170b9ee3c19f59a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052b-9000000000-c55763477e5bb8a6b707	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-9000000000-a693fcab8c2aa97ff11c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0zfr-9700000000-4d81f50d0ea48e8c13dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9100000000-23d4f9891f64c49c5789	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-58e61e6d42bb2d9c8fe8	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Feces
Plasma

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Feces	Detected but not Quantified	Not Applicable	Not Available	Ovine	17249687	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Ovine	17249687	details