Showing Compound Exaltolide (FDB012864)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:24 UTC

Update date

2019-11-26 03:07:46 UTC

Primary ID

FDB012864

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Exaltolide

Description

Exaltolide 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. Exaltolide is an animal, fruity, and musky tasting compound. Exaltolide has been detected, but not quantified in, a few different foods, such as fats and oils, green vegetables, and herbs and spices. This could make exaltolide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Exaltolide.

CAS Number

106-02-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	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

Showing 1 to 10 of 28 entries

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	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H28O2

IUPAC name

1-oxacyclohexadecan-2-one

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

Isomeric SMILES

O=C1CCCCCCCCCCCCCCO1

Average Molecular Weight

240.3816

Monoisotopic Molecular Weight

240.20893014

Classification

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp15 176°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 74.95%; H 11.74%; O 13.31%	DFC
Melting Point	Mp 52-53°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Exaltolide, non-derivatized, GC-MS Spectrum	splash10-052f-9100000000-d4c22e0ccf95d372054e	Spectrum
GC-MS	Exaltolide, non-derivatized, GC-MS Spectrum	splash10-052f-9100000000-d4c22e0ccf95d372054e	Spectrum
Predicted GC-MS	Exaltolide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-0090000000-308276be736186cc9f94	Spectrum
Predicted GC-MS	Exaltolide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0490000000-6663c537ec811fb8ba56	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0005-0910000000-c8c0a59ec30b2cc18dfc	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06ul-4900000000-edc5e93c39c5fe470bd7	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0190000000-bc538d2fb05e4f2fe79d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-3940000000-76ff715d4068f37a2514	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0btc-9620000000-8e2107e053967b8d1d5e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-3f9e25812f30795677b3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-9a0ecaa6dfb339ebff10	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-0090000000-a75a98d450890265130e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-de675520f7b1f27c2caa	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-de675520f7b1f27c2caa	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0090000000-11f881de4466be14f174	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

205386

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

235414

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34455

CRC / DFC (Dictionary of Food Compounds) ID

HJM36-E:HMN94-U

EAFUS ID

2892

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1004211

SuperScent ID

235414

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
animal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musk	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musky	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
natural	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.