Niaziminin B (CHEM026771)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:13:34 UTC
Update Date2016-11-09 01:18:20 UTC
Accession NumberCHEM026771
Identification
Common NameNiaziminin B
ClassSmall Molecule
DescriptionConstituent of Moringa oleifera (horseradish tree) (Moringaceae). Niaziminin B is found in fats and oils, herbs and spices, and green vegetables.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
6-[4-({[ethoxy(sulfanyl)methylidene]amino}methyl)phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl acetic acidGenerator
6-[4-({[ethoxy(sulphanyl)methylidene]amino}methyl)phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl acetateGenerator
6-[4-({[ethoxy(sulphanyl)methylidene]amino}methyl)phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl acetic acidGenerator
Chemical FormulaC18H25NO7S
Average Molecular Mass399.459 g/mol
Monoisotopic Mass399.135 g/mol
CAS Registry Number147921-21-9
IUPAC Name6-(4-{[(ethoxymethanethioyl)amino]methyl}phenoxy)-4,5-dihydroxy-2-methyloxan-3-yl acetate
Traditional Name6-(4-{[(ethoxymethanethioyl)amino]methyl}phenoxy)-4,5-dihydroxy-2-methyloxan-3-yl acetate
SMILESCCOC(=S)NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1
InChI IdentifierInChI=1S/C18H25NO7S/c1-4-23-18(27)19-9-12-5-7-13(8-6-12)26-17-15(22)14(21)16(10(2)24-17)25-11(3)20/h5-8,10,14-17,21-22H,4,9H2,1-3H3,(H,19,27)
InChI KeyNZQNGCULBWTLGQ-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic glycosides
Alternative Parents
Substituents
  • Phenolic glycoside
  • Hexose monosaccharide
  • O-glycosyl compound
  • Phenoxy compound
  • Phenol ether
  • Monocyclic benzene moiety
  • Monosaccharide
  • Oxane
  • Benzenoid
  • 1,2-diol
  • Carboxylic acid ester
  • Secondary alcohol
  • Acetal
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organosulfur compound
  • Organic nitrogen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP1.66ALOGPS
logP1.7ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)8.69ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area106.48 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity100.07 m³·mol⁻¹ChemAxon
Polarizability41.33 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-7569000000-9f6728fb2e5497fbfa12Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-004i-9123760000-5f1f1a25c0f777329e70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ikd-3698300000-f2d0f87c46ae1fca0ccdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-097i-0921000000-b37637c3bf437a3add89Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-1910000000-5dff3016c0fdd2b43b81Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000j-9216000000-46028c7c8c7a25437039Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-9847000000-490d31affaf5bc552e3eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bt9-9520000000-886ecd2c416bbe7c8436Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0031945
FooDB IDFDB008636
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID85095594
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available