ContaminantDB: OMEGA-PENTADECALACTONE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:21:08 UTC

Update Date

2016-10-28 10:03:05 UTC

Accession Number

CHEM007075

Identification

Common Name

OMEGA-PENTADECALACTONE

Class

Small Molecule

Description

Exaltolide is found in fats and oils. Exaltolide is a constituent of angelica root oil (Angelica archangelica). Exaltolide is a flavouring agent

Contaminant Sources

Cosmetic Chemicals
EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1, 15-Pentadecanolide	HMDB
1,15-Pentadecanolide	HMDB
1-Oxa-2-cyclohexadecanone	HMDB
15-Hydroxypentadecanoic acid lactone	HMDB
15-Hydroxypentadecanoic acid, lactone	HMDB
15-Pentadecanolactone	HMDB
15-Pentadecanolide	HMDB
2-Pentadecalone	HMDB
Cyclopentadecanolactone	HMDB
Cyclopentadecanolide	HMDB
FEMA 2840	HMDB
Muskalactone	HMDB
Muskolactone	HMDB
Omega-pentadecalactone	HMDB
Oxacyclohexadecan-2-one, 9ci, 8ci	HMDB
Pentadecalactone	HMDB
Pentadecan-15-olide	HMDB
pentadecano-15-Lactone	HMDB
Pentadecanoic acid, 15-hydroxy-, .xi.-lactone	HMDB
Pentadecanoic acid, 15-hydroxy-, laquo xiraquo -lactone	HMDB
Pentadecanolactone	HMDB
Pentadecanolide	HMDB
Pentalide	HMDB
Thibetolide	HMDB, MeSH
Exaltolide	MeSH

Chemical Formula

C₁₅H₂₈O₂

Average Molecular Mass

240.382 g/mol

Monoisotopic Mass

240.209 g/mol

CAS Registry Number

106-02-5

IUPAC Name

1-oxacyclohexadecan-2-one

Traditional Name

exaltolide

SMILES

O=C1CCCCCCCCCCCCCCO1

InChI Identifier

InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2

InChI Key

FKUPPRZPSYCDRS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	0.00058 g/L	ALOGPS
logP	5.84	ALOGPS
logP	5.04	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	70.92 m³·mol⁻¹	ChemAxon
Polarizability	29.69 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9100000000-d4c22e0ccf95d372054e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9100000000-d4c22e0ccf95d372054e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0090000000-308276be736186cc9f94	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	splash10-0006-0490000000-6663c537ec811fb8ba56	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0005-0910000000-c8c0a59ec30b2cc18dfc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06ul-4900000000-edc5e93c39c5fe470bd7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0190000000-bc538d2fb05e4f2fe79d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-3940000000-76ff715d4068f37a2514	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0btc-9620000000-8e2107e053967b8d1d5e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-3f9e25812f30795677b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-9a0ecaa6dfb339ebff10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-0090000000-a75a98d450890265130e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-de675520f7b1f27c2caa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-de675520f7b1f27c2caa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0090000000-11f881de4466be14f174	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

HMDB0034455

FooDB ID

FDB012864

Phenol Explorer ID

Not Available

KNApSAcK ID

C00056404

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Synthetic musk

Chemspider ID

205386

ChEBI ID

Not Available

PubChem Compound ID

235414

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.

OMEGA-PENTADECALACTONE (CHEM007075)

Structure for CHEM007075: OMEGA-PENTADECALACTONE