Showing Compound Heliespirone A (FDB008664)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:11 UTC

Update date

2019-11-26 03:02:57 UTC

Primary ID

FDB008664

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Heliespirone A

Description

Heliespirone A belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Heliespirone A has been detected, but not quantified in, fats and oils. This could make heliespirone a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Heliespirone A.

CAS Number

202533-71-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	1.87 g/L	ALOGPS
logP	0.93	ALOGPS
logP	2.04	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	14.27	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	72.05 m³·mol⁻¹	ChemAxon
Polarizability	28.17 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H20O4

IUPAC name

4-ethenyl-2-(2-hydroxypropan-2-yl)-8-methyl-1-oxaspiro[4.5]dec-7-ene-6,9-dione

InChI Identifier

InChI=1S/C15H20O4/c1-5-10-7-13(14(3,4)18)19-15(10)8-11(16)9(2)6-12(15)17/h5-6,10,13,18H,1,7-8H2,2-4H3

InChI Key

MATQAMIEUDKYBO-UHFFFAOYSA-N

Isomeric SMILES

CC1=CC(=O)C2(CC1=O)OC(CC2C=C)C(C)(C)O

Average Molecular Weight

264.3169

Monoisotopic Molecular Weight

264.136159128

Classification

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Tetrahydrofuran
Tertiary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Extracellular

Process

Naturally occurring process:

Biological process:

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

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 68.16%; H 7.63%; O 24.21%	DFC
Melting Point	Not Available
Optical Rotation	[a]25D -29 (c, 0.1 in CHCl3)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Heliespirone A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0zfr-9210000000-a7296add6d334152fcca	Spectrum
Predicted GC-MS	Heliespirone A, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00a9-9301000000-1e78a55116cefc35ef69	Spectrum
Predicted GC-MS	Heliespirone A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Heliespirone A, 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	splash10-00kb-0390000000-95c5c9375f8f2594515a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fba-4970000000-afc98afeafc763ea2699	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9400000000-9505770f82fc018ca91c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-0bc2fbf51891a205728c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dj-1190000000-325cfb89c2e01bcf424b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kr-8900000000-0d88b0e4aee7cfd8b8a8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0290000000-7fe5c89a673a3eefc499	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01b9-3940000000-3ba6cb67e1ab95bd58a8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kvo-9400000000-36fccf9059a76232def7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0190000000-1b27a7d0e1fd68062562	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-5980000000-f73eb1f1d70374758441	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01bc-9510000000-992107921094dbe51ef3	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

24785660

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

75231864

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31972

CRC / DFC (Dictionary of Food Compounds) ID

DOV31-J:DOV31-J

EAFUS ID

Not Available

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

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

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

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Heliespirone A (FDB008664)

Structure for FDB008664 (Heliespirone A)