ContaminantDB: Niazirin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 23:31:00 UTC

Update Date

2016-11-09 01:18:24 UTC

Accession Number

CHEM027129

Identification

Common Name

Niazirin

Class

Small Molecule

Description

Constituent of the leaves of the horseradish tree (Moringa oleifera, Moringaceae). Niazirin is found in brassicas.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
4-((6-Deoxy-alpha-L-mannopyranosyl)oxy)benzeneacetonitrile	HMDB
4-(alpha-L-Rhamnosyloxy)phenylacetonitrile	HMDB
4-(Rhamnosyloxy)phenylacetonitrile	HMDB

Chemical Formula

C₁₄H₁₇NO₅

Average Molecular Mass

279.289 g/mol

Monoisotopic Mass

279.111 g/mol

CAS Registry Number

122001-32-5

IUPAC Name

2-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}acetonitrile

Traditional Name

2-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}acetonitrile

SMILES

CC1OC(OC2=CC=C(CC#N)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C14H17NO5/c1-8-11(16)12(17)13(18)14(19-8)20-10-4-2-9(3-5-10)6-7-15/h2-5,8,11-14,16-18H,6H2,1H3

InChI Key

OBJREHLZEIEGDU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Benzyl-cyanide
Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Secondary alcohol
Oxacycle
Nitrile
Carbonitrile
Polyol
Acetal
Organoheterocyclic compound
Organonitrogen compound
Hydrocarbon derivative
Alcohol
Organopnictogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	10.4 g/L	ALOGPS
logP	0.61	ALOGPS
logP	0.14	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	102.94 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	68.93 m³·mol⁻¹	ChemAxon
Polarizability	28.19 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-08gr-9540000000-487067b07c02023d500f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-001i-2422900000-8d2d3b5317769f5be4a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0970000000-3221e6a5e56b8dd17a9e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-6b142c16bfb1e8464e01	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f89-4900000000-b4a1c383a1e1ecc3de3c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-1790000000-b5e4d367348b349837ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1910000000-bb958b96b1a4ee1ae7a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-2900000000-66bd067fac0a7cfe9ace	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0032807

FooDB ID

FDB010781

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

14865499

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Niazirin (CHEM027129)

Structure for CHEM027129: Niazirin