ContaminantDB: Piperochromenoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:25:58 UTC

Update Date

2016-11-09 01:21:00 UTC

Accession Number

CHEM033788

Identification

Common Name

Piperochromenoic acid

Class

Small Molecule

Description

Piperochromenoic acid is found in herbs and spices. Piperochromenoic acid is a constituent of the leaves of Piper auritum (Veracruz pepper).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Piperochromenoate	Generator
2-(4,8-Dimethyl-3,7-nonadienyl)-2-methyl-2H-1-benzopyran-6-carboxylic acid, 9ci	HMDB
2-[(3E)-4,8-Dimethylnona-3,7-dien-1-yl]-2-methyl-2H-chromene-6-carboxylate	Generator

Chemical Formula

C₂₂H₂₈O₃

Average Molecular Mass

340.456 g/mol

Monoisotopic Mass

340.204 g/mol

CAS Registry Number

110979-01-6

IUPAC Name

2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-2H-chromene-6-carboxylic acid

Traditional Name

2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methylchromene-6-carboxylic acid

SMILES

CC(C)=CCC\C(C)=C\CCC1(C)OC2=CC=C(C=C2C=C1)C(O)=O

InChI Identifier

InChI=1S/C22H28O3/c1-16(2)7-5-8-17(3)9-6-13-22(4)14-12-18-15-19(21(23)24)10-11-20(18)25-22/h7,9-12,14-15H,5-6,8,13H2,1-4H3,(H,23,24)/b17-9+

InChI Key

MSDAWPKHHPLFBC-RQZCQDPDSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Benzopyran
Bicyclic monoterpenoid
1-benzopyran
Alkyl aryl ether
Benzenoid
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
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	0.0016 g/L	ALOGPS
logP	6.27	ALOGPS
logP	5.93	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.3	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.24 m³·mol⁻¹	ChemAxon
Polarizability	39.98 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-002r-5924000000-f1813348228a5dc931b1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-02ft-7659000000-af62c1491bb30b44c464	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	splash10-006y-0449000000-a9357e4604a23c5e6b1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pis-2911000000-1477a98b8b68ee1146a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-8920000000-241ad46f7a38884be4c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0039000000-cfc8a48f55d09a7a1448	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000b-0297000000-6e6e6acf0f535f322cf6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00n3-2972000000-7a93953dd8388f0ba905	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-0b542547fa4ff7747c31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0329000000-39536949665b73f6f34b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00n1-1932000000-693c43f9094464d5f78b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-1194000000-9ec05ce5c76206a43af2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f9t-6390000000-0d7014b4003245984130	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05rc-5900000000-ea62a4075c503bb301e3	Spectrum