Showing Compound Cyclocalopin E (FDB019464)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:22 UTC

Update date

2019-11-26 03:17:31 UTC

Primary ID

FDB019464

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Cyclocalopin E

Description

Cyclocalopin E belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Cyclocalopin E has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make cyclocalopin e a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyclocalopin E.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	12.2 g/L	ALOGPS
logP	0.52	ALOGPS
logP	0.7	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	12.77	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	69.85 m³·mol⁻¹	ChemAxon
Polarizability	29.21 Å³	ChemAxon
Number of Rings	4	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

C15H20O6

IUPAC name

14-hydroxy-3,9,12-trimethyl-5,8,10-trioxatetracyclo[9.3.1.0¹,⁹.0²,⁷]pentadecane-6,13-dione

InChI Identifier

InChI=1S/C15H20O6/c1-6-5-19-13(18)11-9(6)15-4-8(20-14(15,3)21-11)7(2)10(16)12(15)17/h6-9,11-12,17H,4-5H2,1-3H3

InChI Key

HQXFOQULVCDQQO-UHFFFAOYSA-N

Isomeric SMILES

CC1COC(=O)C2OC3(C)OC4CC3(C12)C(O)C(=O)C4C

Average Molecular Weight

296.3157

Monoisotopic Molecular Weight

296.125988372

Classification

Description

Belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Furofuran
Ketal
Delta valerolactone
Delta_valerolactone
Oxepane
Pyran
Oxane
Cyclic alcohol
Furan
Tetrahydrofuran
Carboxylic acid ester
Cyclic ketone
Ketone
Secondary alcohol
Lactone
Oxacycle
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Subcellular:

Cell and elements:

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 60.80%; H 6.80%; O 32.40%	DFC
Melting Point	Mp 183°	DFC
Optical Rotation	[a]33D +38 (c, 1.1 in MeCN)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Cyclocalopin E, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-067i-3290000000-09a23b618833436650fb	Spectrum
Predicted GC-MS	Cyclocalopin E, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-6159000000-a63752cbad8422cb9760	Spectrum
Predicted GC-MS	Cyclocalopin E, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Cyclocalopin E, 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	splash10-0002-0190000000-9b46a8107cf0b2c97940	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f92-1290000000-8ecf1975451cf92724b5	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bvl-9840000000-7a1b4180097b1fe37269	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6t-0090000000-787a20a6cb0500a73010	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-41cfe58613a7c65f1a6a	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-3930000000-7cfcefa45684a4b78619	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-48ced8340a75902cccfe	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0090000000-005c9df2277b692175b4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-1890000000-30bc8d5acfdaa639266d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-b424237b05a2bd372d62	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-d6e71dfb25b0eed30c18	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-1890000000-6dc7a43ffe407a7679df	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39814

CRC / DFC (Dictionary of Food Compounds) ID

LZG23-U:LZG23-U

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

Show entries

Search:

Food	Content Range	Average	Reference

Common mushroom	Expected but not quantified	Not Available	DFC CODES
Oyster mushroom	Expected but not quantified	Not Available	DFC CODES

Showing 1 to 2 of 2 entries

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 Cyclocalopin E (FDB019464)

Structure for FDB019464 (Cyclocalopin E)