Showing Compound Coronaric acid (FDB003107)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:39 UTC

Update date

2019-11-26 02:58:29 UTC

Primary ID

FDB003107

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Coronaric acid

Description

Coronaric acid, also known as coronarate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Coronaric acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

CAS Number

16833-56-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(+/-)-9(10)-epoxy-12Z-octadecenoate	HMDB
(+/-)-9(10)-epoxy-12Z-octadecenoic acid	HMDB
(9R,10S)-(12Z)-9,10-Epoxyoctadecenoic acid	biospider
9(10)-EpOME	biospider
9(10)-Epoxyoctadec-12Z-enoate	Generator
9(10)-Epoxyoctadec-12Z-enoic acid	ChEBI
9,10-EOA	ChEBI
9,10-Epoxy-12-octadecenoate	MeSH
9,10-Epoxy-12-octadecenoic acid, (2alpha,3alpha(Z))-isomer	MeSH
9,10-Epoxy-12Z-octadecenoate	Generator

Showing 1 to 10 of 17 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0005 g/L	ALOGPS
logP	6.35	ALOGPS
logP	5.48	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.62	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	37.68 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

8-{3-[(2E)-oct-2-en-1-yl]oxiran-2-yl}octanoic acid

InChI Identifier

InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7+

InChI Key

FBUKMFOXMZRGRB-JXMROGBWSA-N

Isomeric SMILES

CCCCC\C=C\CC1OC1CCCCCCCC(O)=O

Average Molecular Weight

296.4449

Monoisotopic Molecular Weight

296.23514489

Classification

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Other Octadecanoids (LMFA02000280 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
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 72.93%; H 10.88%; O 16.19%	DFC
Melting Point	Not Available
Optical Rotation	[a]350 +8.94 (c, 9.54 in hexane)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0190000000-81d6b7717f33a692cddb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-020s-8950000000-ae852b2238cc74fb29b2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0536-9200000000-58ab1b750b3822eb5e92	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0390000000-e2cb785cdcd398ae0914	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f6t-1590000000-5dbd363d342c3a68bc5f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9700000000-d36814daf1f3778c8ec2	2016-08-03	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB04701

CRC / DFC (Dictionary of Food Compounds) ID

CRG32-X:CRG33-Y

EAFUS ID

Not Available

Dr. Duke ID

CORONARIC-ACID

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

Not Available

SuperScent ID

Not Available

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

Breakfast cereal	Expected but not quantified	Not Available	DFC CODES
Garland chrysanthemum	Expected but not quantified	Not Available	DUKE
Rice	0.01000 - 0.01000 mg/100 g	0.01000 mg/100 g	DUKE