ContaminantDB: Piperic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 00:05:45 UTC

Update Date

2016-11-09 01:18:34 UTC

Accession Number

CHEM027931

Identification

Common Name

Piperic acid

Class

Small Molecule

Description

Piperic acid is found in herbs and spices. Piperic acid is obtained from black pepper (Piper nigrum), from Minthostachys verticillata, peppermint (Mentha piperita) and others.

Contaminant Sources

FooDB Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Piperate	Generator
2,4-Pentadienoic acid, 5-(1,3-benzodioxol-5-yl)- (9ci)	HMDB
5-(1,3-Benzenedioxol-5-yl)-2,4-pentadienoic acid, 9ci	HMDB
5-(1,3-Benzodioxol-5-yl)-2,4-pentadienoic acid	HMDB
5-(1,3-Benzodioxol-5-yl)penta-2,4-dienoic acid	HMDB
Piperic acid (8ci)	HMDB
Piperic acid, 8ci	HMDB
Piperinic acid	HMDB
Piperonic acid	HMDB
(2E,4Z)-5-(2H-1,3-Benzodioxol-5-yl)penta-2,4-dienoate	Generator

Chemical Formula

C₁₂H₁₀O₄

Average Molecular Mass

218.205 g/mol

Monoisotopic Mass

218.058 g/mol

CAS Registry Number

5285-18-7

IUPAC Name

(2E,4Z)-5-(2H-1,3-benzodioxol-5-yl)penta-2,4-dienoic acid

Traditional Name

(2E,4Z)-5-(2H-1,3-benzodioxol-5-yl)penta-2,4-dienoic acid

SMILES

OC(=O)\C=C\C=C/C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1-,4-2+

InChI Key

RHBGITBPARBDPH-HSFFGMMNSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Styrene
Medium-chain fatty acid
Heterocyclic fatty acid
Unsaturated fatty acid
Benzenoid
Fatty acid
Fatty acyl
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.31 g/L	ALOGPS
logP	2.79	ALOGPS
logP	2.29	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.82	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	59.15 m³·mol⁻¹	ChemAxon
Polarizability	21.47 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1930000000-b89f6f6e141be7a35250	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-6590000000-00f335d6958aff048805	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	splash10-0gb9-0290000000-754ab183d5924e215f42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fk9-2970000000-98c9a65a7364bbc669a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fi0-5900000000-842d5fe0cc2f2f0aa750	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0290000000-fdd952a8dad85ffb328a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01b9-0970000000-272641c3b38064a63a3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006w-2900000000-e5ab3b143eac4f82ef30	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0390000000-aef6c9f063a6b9f37700	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0920000000-f090f170a98649ab1f98	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fba-4900000000-a77706a23c99f84076bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0290000000-8744f4a258d60b707067	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0890000000-9d48d134708fdf43617b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0604-3900000000-bebf3e031317e4fa216a	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0033779

FooDB ID

FDB011933

Phenol Explorer ID

Not Available

KNApSAcK ID

C00054825

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Piperic acid

Chemspider ID

22902400

ChEBI ID

Not Available

PubChem Compound ID

13001421

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Piperic acid (CHEM027931)

Structure for CHEM027931: Piperic acid