Showing Compound [8]-Paradol (FDB020433)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:01 UTC

Update date

2019-11-26 03:18:55 UTC

Primary ID

FDB020433

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

[8]-Paradol

Description

[8]-Paradol belongs to the class of organic compounds known as paradols. Paradols are compounds containing a paradol moiety, which is consists of a benzene ring with a decan-3-one moiety, a methoxyl group, and a hydroxyl group at positions 1,3, and 4 respectively. [8]-Paradol has been detected, but not quantified in, a few different foods, such as alcoholic beverages, gingers (Zingiber officinale), and herbs and spices. This could make [8]-paradol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on [8]-Paradol.

CAS Number

27113-23-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0048 g/L	ALOGPS
logP	5.89	ALOGPS
logP	5.74	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.95	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	90.8 m³·mol⁻¹	ChemAxon
Polarizability	37.49 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C19H30O3

IUPAC name

1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one

InChI Identifier

InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h12,14-15,21H,3-11,13H2,1-2H3

InChI Key

TYQRTQZWHUXDLG-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C1

Average Molecular Weight

306.4397

Monoisotopic Molecular Weight

306.219494826

Classification

Description

Belongs to the class of organic compounds known as paradols. Paradols are compounds containing a paradol moiety, which is consists of a benzene ring with a decan-3-one moiety, a methoxyl group, and a hydroxyl group at positions 1,3, and 4 respectively.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Paradol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Ketone
Ether
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Biological role:

Nutrient

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 74.47%; H 9.87%; O 15.66%	DFC
Melting Point	Mp 42-43°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	[8]-Paradol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-4900000000-5962582b44b86b9e3cd4	Spectrum
Predicted GC-MS	[8]-Paradol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0w29-6295000000-d92cdf157316c2285a5f	Spectrum
Predicted GC-MS	[8]-Paradol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	[8]-Paradol, 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	splash10-0a4i-0229000000-0c4b18d8c97b3aea2cf8	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0570-2921000000-302d1c481808f9c2c486	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9710000000-8226556cd6f99e5e6326	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-6654d117d8007a52fe74	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0935000000-49fa5a9e1f5c6d247971	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-3910000000-78c6083931edb777fa34	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0109000000-2e07afee1bc2ac91cdef	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066r-2902000000-c5b1906129ce1a75ca39	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06y9-4910000000-1fef5c35755efcde9fe0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0958000000-563d29231ac1a6f75b7c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0931000000-0fb3eb50d6bdf88616fe	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fe0-4900000000-0157e4c9c478a3810e05	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

185387

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

213821

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40640

CRC / DFC (Dictionary of Food Compounds) ID

HBF68-C:MSL39-Q

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00035450

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

MSL38-P:MSL39-Q

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

— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.

Showing Compound [8]-Paradol (FDB020433)

Structure for FDB020433 ([8]-Paradol)