ContaminantDB: 3,5-Didecanoylpyridine

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:09:30 UTC

Update Date

2016-11-09 01:18:52 UTC

Accession Number

CHEM029416

Identification

Common Name

3,5-Didecanoylpyridine

Class

Small Molecule

Description

3,5-Didecanoylpyridine is found in herbs and spices. 3,5-Didecanoylpyridine is an alkaloid from Houttuynia cordata (Yu Xing Cao

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1'-(3,5-Pyridinediyl)bis-1-decanone, 9ci	HMDB

Chemical Formula

C₂₅H₄₁NO₂

Average Molecular Mass

387.599 g/mol

Monoisotopic Mass

387.314 g/mol

CAS Registry Number

149682-93-9

IUPAC Name

1-(5-decanoylpyridin-3-yl)decan-1-one

Traditional Name

1-(5-decanoylpyridin-3-yl)decan-1-one

SMILES

CCCCCCCCCC(=O)C1=CC(=CN=C1)C(=O)CCCCCCCCC

InChI Identifier

InChI=1S/C25H41NO2/c1-3-5-7-9-11-13-15-17-24(27)22-19-23(21-26-20-22)25(28)18-16-14-12-10-8-6-4-2/h19-21H,3-18H2,1-2H3

InChI Key

TWSXMOSHPGZBJE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Pyridine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	7.8e-05 g/L	ALOGPS
logP	7.4	ALOGPS
logP	7.5	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	16.12	ChemAxon
pKa (Strongest Basic)	2.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	47.03 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	118.37 m³·mol⁻¹	ChemAxon
Polarizability	51.18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	0	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	splash10-08fr-9332000000-8ff1841007cbb38a7a73	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	splash10-000i-0019000000-f1eb91b441e3d11c8b45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-4495000000-f3c77e7d2f485935aae7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0536-9352000000-220c104d39ce9d6018a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-9029fcc9c0f6d7dd572b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0259000000-b540d44be9c0c88b75e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-3971000000-d9a165dd0b757fb5285f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-67060c9f845102c1c508	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0139000000-538879e631a57ea840f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00e9-4593000000-0713fb75403529e7d258	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0009000000-d60d694c8246c834a1e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udr-1229000000-daddf03a9208d1c1dc12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5d-9320000000-2ac83ba9960cac5d249b	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

HMDB0035515

FooDB ID

FDB014207

Phenol Explorer ID

Not Available

KNApSAcK ID

C00054673

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

30777090

ChEBI ID

Not Available

PubChem Compound ID

85697557

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.

3,5-Didecanoylpyridine (CHEM029416)

Structure for CHEM029416: 3,5-Didecanoylpyridine