Showing Compound Nigellimine N-oxide (FDB011474)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:40 UTC

Update date

2019-11-26 03:04:58 UTC

Primary ID

FDB011474

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Nigellimine N-oxide

Description

Nigellimine N-oxide belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. Nigellimine N-oxide has been detected, but not quantified in, herbs and spices. This could make nigellimine N-oxide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Nigellimine N-oxide.

CAS Number

96562-85-5

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
(2S,3's)-a-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoate	HMDB
(2S,3's)-a-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid	HMDB
(2S,3's)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoate	HMDB
(2S,3's)-Α-amino-2-carboxy-5-oxo-1-pyrrolidinebutanoate	HMDB
(2S,3's)-Α-amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid	HMDB
Nigellimine N-oxide	db_source

Showing 1 to 6 of 6 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	0.9	ALOGPS
logP	0.89	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.92 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	62.09 m³·mol⁻¹	ChemAxon
Polarizability	22.92 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

C12H13NO3

IUPAC name

6,7-dimethoxy-1-methyl-2λ⁵-isoquinolin-2-one

InChI Identifier

InChI=1S/C12H13NO3/c1-8-10-7-12(16-3)11(15-2)6-9(10)4-5-13(8)14/h4-7H,1-3H3

InChI Key

GVQWAJKTFATJEW-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(OC)C=C2C(C)=N(=O)C=CC2=C1

Average Molecular Weight

219.2365

Monoisotopic Molecular Weight

219.089543287

Classification

Description

Belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Not Available

Direct Parent

Isoquinolines and derivatives

Alternative Parents

Substituents

Isoquinoline
Anisole
Alkyl aryl ether
Methylpyridine
Benzenoid
Pyridinium
Pyridine
Heteroaromatic compound
Azacycle
Ether
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic oxide
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

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 65.74%; H 5.98%; N 6.39%; O 21.89%	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	Nigellimine N-oxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01ti-0920000000-a70411a7925f58442fc5	Spectrum
Predicted GC-MS	Nigellimine N-oxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Nigellimine N-oxide, 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	splash10-00di-0090000000-04f2f33e189e74a7f296	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0090000000-d4033406756a8e8f17a6	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001j-2900000000-bef23815380c5d94afe5	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-ca6b7de448cb829b8a7a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-57c9c36f3e5050cd9dbe	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-1910000000-74fdc16d40f3ceb85bca	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-0b5da4c845aad7d55631	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fk9-0190000000-8f31fa8b6faae4b2ce1e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01rj-0900000000-8e659a4b89b6a655643b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-9099167b0a94f45e6174	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0390000000-20a1050d6289fd8d84d0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bua-0900000000-204d03ef57ca987a17a4	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

28713621

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

69131015

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33436

CRC / DFC (Dictionary of Food Compounds) ID

GPJ27-S:GPJ28-T

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 Nigellimine N-oxide (FDB011474)

Structure for FDB011474 (Nigellimine N-oxide)