Showing Compound Norcapsaicin (FDB015198)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:42 UTC

Update date

2019-11-26 03:11:16 UTC

Primary ID

FDB015198

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Norcapsaicin

Description

Norcapsaicin belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Norcapsaicin has been detected, but not quantified in, several different foods, such as yellow bell peppers (Capsicum annuum), green bell peppers (Capsicum annuum), orange bell peppers (Capsicum annuum), italian sweet red peppers (Capsicum annuum), and herbs and spices. This could make norcapsaicin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Norcapsaicin.

CAS Number

61229-08-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(5E)-N-[(4-Hydroxy-3-methoxyphenyl)methyl]-7-methyloct-5-enimidate	Generator
7-Methyl-N-vanillyl-5-octenamide	HMDB
N-[(4-Hydroxy-3-methoxyphenyl)methyl]-7-methyl-5-octenamide, 9ci	HMDB
N-[(4-Hydroxy-3-methoxyphenyl)methyl]-7-methyl-5-octenamide, 9CI	db_source
Norcapsaicin	db_source

Showing 1 to 5 of 5 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	3.23	ALOGPS
logP	3.31	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.93	ChemAxon
pKa (Strongest Basic)	-0.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.56 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	85.72 m³·mol⁻¹	ChemAxon
Polarizability	33.77 Å³	ChemAxon
Number of Rings	1	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

C17H25NO3

IUPAC name

(5E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyloct-5-enamide

InChI Identifier

InChI=1S/C17H25NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-15(19)16(11-14)21-3/h5,7,9-11,13,19H,4,6,8,12H2,1-3H3,(H,18,20)/b7-5+

InChI Key

UTNZMGHHFHHIAY-FNORWQNLSA-N

Isomeric SMILES

COC1=CC(CNC(=O)CCC\C=C\C(C)C)=CC=C1O

Average Molecular Weight

291.3853

Monoisotopic Molecular Weight

291.183443671

Classification

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Fatty amide
N-acyl-amine
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Cell and elements:

Extracellular

Subcellular:

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 70.07%; H 8.65%; N 4.81%; O 16.47%	DFC
Melting Point	Mp 42.5-44°	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	Norcapsaicin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-06v1-9860000000-7f0cce7a6e0d72d989be	Spectrum
Predicted GC-MS	Norcapsaicin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-9354000000-13494c413e4cfc0b9b12	Spectrum
Predicted GC-MS	Norcapsaicin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Norcapsaicin, 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	splash10-0udi-0930000000-ff89679c279bef408e56	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-cc078b4ce78142bcaf0a	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f79-4900000000-ddd8fee94d4995be277b	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0390000000-73dd3e47fc61a298fc7d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ukc-0950000000-2e5b6c7915e6e536768f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-8900000000-67859e3cb1f23695c400	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0910000000-611201cb2dd90b5a6dfb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01p6-6900000000-12637374c098a05e3e9c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9400000000-c6c88c14073f72ed4d9c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0910000000-cb193d8139a4c83cc19e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1900000000-fbc009ceb11a4f1fb96b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-4900000000-6df772803a1938ae3954	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4946647

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

6442577

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36327

CRC / DFC (Dictionary of Food Compounds) ID

BJS95-L:JYQ56-B

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 Norcapsaicin (FDB015198)

Structure for FDB015198 (Norcapsaicin)