ContaminantDB: Tanacetol A

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:16:59 UTC

Update Date

2016-11-09 01:18:55 UTC

Accession Number

CHEM029613

Identification

Common Name

Tanacetol A

Class

Small Molecule

Description

Tanacetol A is found in herbs and spices. Tanacetol A is a constituent of Tanacetum vulgare (tansy)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(-)-Tanacetol a	HMDB
2-Acetoxy-11-hydroxy-1(10),4(15)-germacradien-5-one	HMDB
(1E)-5-(2-Hydroxypropan-2-yl)-2-methyl-8-methylidene-7-oxocyclodec-1-en-1-yl acetic acid	Generator

Chemical Formula

C₁₇H₂₆O₄

Average Molecular Mass

294.386 g/mol

Monoisotopic Mass

294.183 g/mol

CAS Registry Number

86778-06-5

IUPAC Name

(1E)-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidene-7-oxocyclodec-1-en-1-yl acetate

Traditional Name

(1E)-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidene-7-oxocyclodec-1-en-1-yl acetate

SMILES

CC(=O)O\C1=C(C)\CCC(CC(=O)C(=C)CC1)C(C)(C)O

InChI Identifier

InChI=1S/C17H26O4/c1-11-7-9-16(21-13(3)18)12(2)6-8-14(10-15(11)19)17(4,5)20/h14,20H,1,6-10H2,2-5H3/b16-12+

InChI Key

IULUGGNZUILXOI-FOWTUZBSSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Germacrane sesquiterpenoids

Alternative Parents

Substituents

Germacrane sesquiterpenoid
Tertiary alcohol
Enol ester
Cyclic ketone
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	0.14 g/L	ALOGPS
logP	2.29	ALOGPS
logP	2.31	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	15.05	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	83.08 m³·mol⁻¹	ChemAxon
Polarizability	32.68 Å³	ChemAxon
Number of Rings	1	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	splash10-0a4i-9050000000-ac7d0e2596c264172cb7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-001l-9723000000-f30ac82dcf41b0cfdaf7	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	splash10-004s-0090000000-13e07b6cf8fc60374282	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002r-0390000000-529a18ab069891017586	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zir-9530000000-5d01b716c56c2337e8af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-0a77607050ca2946b92c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f7o-2190000000-42d7fb2bf88d367d9fd0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0k96-9420000000-9a298adfedb6ad0f90ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002k-0090000000-8f2355c19aac6bac7c6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-2090000000-9fed552930de1ffa18bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00l7-5390000000-971f3b3526f45326246e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f8c-1090000000-4ec7f483422129e1125b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-4090000000-35682b90455fca501407	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9010000000-6a63b8af29ccdc506a73	Spectrum