Livestock Metabolome Database: Showing metabocard for Acrylic acid (LMDB00680)

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

Record Information

Version

1.0

Creation Date

2016-07-13 19:55:19 UTC

Update Date

2016-07-20 21:02:40 UTC

Lmdb

LMDB00680

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Acrylic acid

Description

Acrylic acid, also known as 2-propenoic acid or acrylate, belongs to the class of organic compounds known as acrylic acids. These are organic compounds containing acrylic acid CH2=CHCO2H. Acrylic acid exists in all living organisms, ranging from bacteria to humans. Acrylic acid has been detected, but not quantified in, pineapples (Ananas comosus). This could make acrylic acid a potential biomarker for the consumption of these foods. Acrylic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Acrylic acid.

Structure

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

Synonyms

Value	Source
2-Propenoic acid	ChEBI
Acroleic acid	ChEBI
Acrylate	ChEBI
Ethylenecarboxylic acid	ChEBI
Propenoate	ChEBI
Propenoic acid	ChEBI
Vinylformic acid	ChEBI
Polyacrylic acid	Kegg
Carbopol 1342	Kegg
2-Propenoate	Generator
Acroleate	Generator
Ethylenecarboxylate	Generator
Vinylformate	Generator
Polyacrylate	Generator
Hystoacril	MeSH
Acrylic acid, ca (2:1) salt	MeSH
Acrylic acid, ca (2:1) salt, dihydrate	MeSH
Acrylic acid, fe (3+) salt	MeSH
Acrylic acid, aluminum salt	MeSH
Acrylic acid, ammonium salt	MeSH
Acrylic acid, cobalt (2+) salt	MeSH
Acrylic acid, magnesium salt	MeSH
Acrylic acid, potassium salt	MeSH
Acrylic acid, silver salt	MeSH
Acrylic acid, sodium salt	MeSH
Acrylic acid, zinc salt	MeSH
Magnesium acrylate	MeSH
Prop-2-enoic acid	HMDB
Propene acid	HMDB

Chemical Formula

C₃H₄O₂

Average Molecular Weight

72.0627

Monoisotopic Molecular Weight

72.021129372

IUPAC Name

prop-2-enoic acid

Traditional Name

acrylic acid

CAS Registry Number

79-10-7

SMILES

OC(=O)C=C

InChI Identifier

InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)

InChI Key

NIXOWILDQLNWCW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acrylic acids. These are organic compounds containing acrylic acid CH2=CHCO2H.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Acrylic acids and derivatives

Direct Parent

Acrylic acids

Alternative Parents

Substituents

Acrylic acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alpha,beta-unsaturated monocarboxylic acid (CHEBI:18308 )
Unsaturated fatty acids (LMFA01030193 )

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	0.46	ALOGPS
logP	0.53	ChemAxon
logS	0.23	ALOGPS
pKa (Strongest Acidic)	4.72	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	17.29 m³·mol⁻¹	ChemAxon
Polarizability	6.38 Å³	ChemAxon
Number of Rings	0	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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00b9-9000000000-ebdb7274700971cd6f14	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00b9-9000000000-ebdb7274700971cd6f14	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9000000000-0699bc1a72211c124b60	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-05di-9100000000-9bb15bc91b0dbc41366e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00di-9000000000-cc4e478e1301778cd785	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00di-9000000000-e516a2a0fc66993edc39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-9000000000-03ea2b65243048d48e73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0adi-9000000000-930c69d5a821060550f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-325d5750ffad7fd1e4db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-1692fe79b4f0bd127e1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-145a2180b79b5fc678c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-9000000000-8ef27af021e3e37a326d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-85ee1d7f8db31720e3cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-85ee1d7f8db31720e3cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-4e32b50451337c7993fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-03b32f0d2a31bee0e617	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-03b32f0d2a31bee0e617	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-03b32f0d2a31bee0e617	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Feces
Plasma
Serum

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
Plasma	Detected but not Quantified	Not Applicable	Not Available	Ovine	17249687	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Porcine	23255817	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Porcine	22761248	details