Showing Compound Vernolic acid (FDB023414)

Record Information

Version

1.0

Creation date

2011-09-21 00:29:36 UTC

Update date

2019-11-26 03:21:09 UTC

Primary ID

FDB023414

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Vernolic acid

Description

11-(3-Pentyloxiran-2-yl)undec-9-enoic acid, also known as vernolate, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review very few articles have been published on 11-(3-Pentyloxiran-2-yl)undec-9-enoic acid.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
11-(3-Pentyloxiran-2-yl)undec-9-enoate	Generator
Vernolate	HMDB
(+/-)-12(13)-epoxy-9Z-octadecenoate	hmdb
(+/-)-12(13)-epoxy-9Z-octadecenoic acid	hmdb
(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate	hmdb
(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid	hmdb
(9Z)-11-(3-Pentyloxiran-2-yl)undec-9-enoic acids	ChEBI
(9Z)-12,13-epoxyoctadecenoate	hmdb
(9Z)-12,13-epoxyoctadecenoic acid	hmdb
12,13-cis-Epoxyoctadecenoate	Generator
12,13-cis-Epoxyoctadecenoic acid	ChEBI
12,13-epoxy-9(Z)-octadecenoate	hmdb
12,13-epoxy-9(Z)-octadecenoic acid	hmdb
12,13-Epoxy-cis-9-octadecenoate	Generator
12,13-Epoxy-cis-9-octadecenoic acid	ChEBI
12,13-epoxyoctadec-9(Z)-enoate	hmdb
12,13-epoxyoctadec-9(Z)-enoic acid	hmdb
12,13-Monoepoxy-cis-9-octadecenoate	Generator
12,13-Monoepoxy-cis-9-octadecenoic acid	ChEBI
12(13)-EpOME	hmdb
Acide vernolique	ChEBI
cis-12,13-Ep, 9c-18:1	ChEBI
cis-12,13-Epoxy-9-octadecenoate	Generator
cis-12,13-Epoxy-9-octadecenoic acid	ChEBI
Vernolic acids	ChEBI
Vernolsaeure	ChEBI
Vernolsaeuren	ChEBI

Predicted Properties

Property	Value	Source
Water Solubility	0.00048 g/L	ALOGPS
logP	6.37	ALOGPS
logP	5.48	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.99	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	86.92 m³·mol⁻¹	ChemAxon
Polarizability	37.57 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C18H32O3

IUPAC name

11-(3-pentyloxiran-2-yl)undec-9-enoic acid

InChI Identifier

InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)

InChI Key

CCPPLLJZDQAOHD-UHFFFAOYSA-N

Isomeric SMILES

CCCCCC1OC1CC=CCCCCCCCC(O)=O

Average Molecular Weight

296.4449

Monoisotopic Molecular Weight

296.23514489

Classification

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Epoxy fatty acid
Heterocyclic fatty acid
Unsaturated fatty acid
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Vernolic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05ng-8950000000-c5cd8bcc7660edd193bd	Spectrum
Predicted GC-MS	Vernolic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Vernolic acid, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Vernolic acid, TBDMS_1_1, 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	splash10-01ta-1290000000-631162c6f408d7a2d2af	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01u3-9560000000-6f948e2593086b41b4a4	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9200000000-dcc600f15abbc5433cf6	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-26dfdcdc9f7c4b699219	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-0190000000-1c9cb366e25dc7cd47bd	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9230000000-cc51121509a80b1828bc	2021-10-12	View Spectrum