Showing Compound Dinorcapsaicin (FDB015196)

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

FDB015196

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Dinorcapsaicin

Description

Dinorcapsaicin 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. Dinorcapsaicin has been detected, but not quantified in, several different foods, such as green bell peppers (Capsicum annuum), orange bell peppers (Capsicum annuum), italian sweet red peppers (Capsicum annuum), red bell peppers (Capsicum annuum), and yellow bell peppers (Capsicum annuum). This could make dinorcapsaicin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dinorcapsaicin.

CAS Number

61229-09-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.032 g/L	ALOGPS
logP	2.76	ALOGPS
logP	2.86	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.93	ChemAxon
pKa (Strongest Basic)	-0.68	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	7	ChemAxon
Refractivity	81.12 m³·mol⁻¹	ChemAxon
Polarizability	31.46 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

C16H23NO3

IUPAC name

(4E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methylhept-4-enamide

InChI Identifier

InChI=1S/C16H23NO3/c1-12(2)6-4-5-7-16(19)17-11-13-8-9-14(18)15(10-13)20-3/h4,6,8-10,12,18H,5,7,11H2,1-3H3,(H,17,19)/b6-4+

InChI Key

UTTHCQMKBGTYNK-GQCTYLIASA-N

Isomeric SMILES

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

Average Molecular Weight

277.3587

Monoisotopic Molecular Weight

277.167793607

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

Show entries

Search:

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 69.29%; H 8.36%; N 5.05%; O 17.31%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Dinorcapsaicin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9740000000-4a1934598645be75ee2a	Spectrum
Predicted GC-MS	Dinorcapsaicin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9234000000-48ec467cd8a974d1c8a0	Spectrum
Predicted GC-MS	Dinorcapsaicin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Dinorcapsaicin, 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-0940000000-366485dfac8d00531324	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-be494cca8679a4f16316	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-4900000000-f5fdfb549e1cfe5d90f1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0390000000-2d0a405f6df662bdb58c	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1950000000-c4beec27819ab04f93c9	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9800000000-67d5e26908dcb0ede4ef	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0920000000-16392e4702b19a9ad8af	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1900000000-cc6d73a4014e3c7291bf	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-4900000000-948b4e80aa2317e99471	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-9c5abbde279052c9524c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-7900000000-53d8e68e549d4b8ec0a0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-152a68d25a6821a2698a	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4946648

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

6442578

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36325

CRC / DFC (Dictionary of Food Compounds) ID

BJS95-L:JYQ54-Z

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

Green bell pepper	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Italian sweet red pepper	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Orange bell pepper	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Red bell pepper	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Yellow bell pepper	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis