Showing Compound Ethylmalonic acid (FDB022147)

Record Information

Version

1.0

Creation date

2011-09-21 00:09:10 UTC

Update date

2015-10-09 22:30:35 UTC

Primary ID

FDB022147

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ethylmalonic acid

Description

Ethylmalonic acid, also known as 2-ethylmalonate or a-carboxybutyrate, belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain. Based on a literature review a significant number of articles have been published on Ethylmalonic acid.

CAS Number

601-75-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1,1-Propanedicarboxylic acid	ChEBI
2-Ethylmalonic acid	ChEBI
alpha-Carboxybutyric acid	ChEBI
1,1-Propanedicarboxylate	Generator
2-Ethylmalonate	Generator
a-Carboxybutyrate	Generator
a-Carboxybutyric acid	Generator
alpha-Carboxybutyrate	Generator
Α-carboxybutyrate	Generator
Α-carboxybutyric acid	Generator
Ethylmalonate	Generator
Ethyl-malonic acid	HMDB
2-Ethylpropanedioic acid	HMDB
Ethylmalonic acid	HMDB
ethyl-Malonic acid	hmdb
α-carboxybutyrate	Generator
α-carboxybutyric acid	Generator

Predicted Properties

Property	Value	Source
Water Solubility	94.1 g/L	ALOGPS
logP	0.43	ALOGPS
logP	0.66	ChemAxon
logS	-0.15	ALOGPS
pKa (Strongest Acidic)	2.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	28.16 m³·mol⁻¹	ChemAxon
Polarizability	11.98 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

C5H8O4

IUPAC name

2-ethylpropanedioic acid

InChI Identifier

InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)

InChI Key

UKFXDFUAPNAMPJ-UHFFFAOYSA-N

Isomeric SMILES

CCC(C(O)=O)C(O)=O

Average Molecular Weight

132.1146

Monoisotopic Molecular Weight

132.042258744

Classification

Description

Belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Branched fatty acids

Alternative Parents

Substituents

Branched fatty acid
1,3-dicarbonyl compound
Dicarboxylic acid or derivatives
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

dicarboxylic acid (CHEBI:741548 )
Dicarboxylic acids (LMFA01170105 )

Ontology

Physiological effect

Health effect:

Health condition:

Anorexia nervosa

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Tissue and substructures:

Skeletal muscle

Organ and components:

Prostate

Biofluid and excreta:

Cell and elements:

Extracellular

Cell:

Fibroblast

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Cellular process:

Cell signaling

Biochemical pathway:

Role

Indirect biological role:

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0udr-9300000000-e531a154ddaf695ebe5b	2014-09-20	View Spectrum
GC-MS	Ethylmalonic acid, non-derivatized, GC-MS Spectrum	splash10-0002-0910000000-ff684346010454e439ec	Spectrum
GC-MS	Ethylmalonic acid, non-derivatized, GC-MS Spectrum	splash10-0gvx-9100000000-9713da0bdd2cd0b28eba	Spectrum
GC-MS	Ethylmalonic acid, non-derivatized, GC-MS Spectrum	splash10-0002-0920000000-c6908d036ed13e7ba519	Spectrum
GC-MS	Ethylmalonic acid, non-derivatized, GC-MS Spectrum	splash10-0002-0910000000-ff684346010454e439ec	Spectrum
Predicted GC-MS	Ethylmalonic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004u-9400000000-c51992693b05221f3a8a	Spectrum
Predicted GC-MS	Ethylmalonic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dr-9220000000-10ce85512076eaa6afde	Spectrum
Predicted GC-MS	Ethylmalonic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ethylmalonic acid, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ethylmalonic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ethylmalonic acid, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)	splash10-000l-9000000000-ed08eca90f357944aee9	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)	splash10-0006-9000000000-b6e83c7aef56876fa1b3	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)	splash10-0006-9000000000-409423c1bfecc553b24e	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - , negative	splash10-000i-9000000000-d15979561ae10b3c94df	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-6cd825b16df28e77024a	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-9000000000-32cc5c19f1f63ea75c17	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0gb9-9000000000-c8fadac6a17104d7abf6	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-000i-9000000000-e7765d86ee8d74f0f9d6	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-000i-9000000000-4086dd4566bac56688a9	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-3900000000-7ad5e5da82f0646b39db	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9600000000-00a7e2649b402719b2fa	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9000000000-6cd3362f5cdb53773ce8	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0019-9400000000-257e80506d0172d05d98	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000l-9000000000-e79d02ff9ead3516adaa	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-c55403c45b1243b9628e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00ku-9100000000-bf24e61d0219e165c8de	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-f4c23282a114d4982d2d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-5a0f73206eec5978645d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9300000000-fec5eeeb4f241984f787	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-9000000000-08c6ded2366ed022deab	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-76b92022e3a050e0fb1e	2021-09-22	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)		Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		Spectrum

External Links

ChemSpider ID

11263

ChEMBL ID

CHEMBL1160009

KEGG Compound ID

Not Available

Pubchem Compound ID

11756

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB00622

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

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

Food	Content Range	Average	Reference
Food			Reference

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

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Ethylmalonic acid (FDB022147)

Structure for FDB022147 (Ethylmalonic acid)