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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:43 UTC
Update Date2022-03-07 02:53:11 UTC
HMDB IDHMDB0031942
Secondary Accession Numbers
  • HMDB31942
Metabolite Identification
Common NameNiazinin
DescriptionNiazinin 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. Based on a literature review very few articles have been published on Niazinin.
Structure
Data?1564594890
Synonyms
ValueSource
(e)-O-Methyl 4-[(alpha-L-rhamnosyloxy)benzyl]thiocarbamateHMDB
(e)-O-Methyl 4-[(α-L-rhamnosyloxy)benzyl]thiocarbamateHMDB
(Z)-O-Methyl 4-[(alpha-L-rhamnosyloxy)benzyl]thiocarbamateHMDB
(Z)-O-Methyl 4-[(α-L-rhamnosyloxy)benzyl]thiocarbamateHMDB
Niazinin aHMDB
Niazinin bHMDB
Niazinine aHMDB
Niazinine bHMDB
O-Methyl 4-[(alpha-L-rhamnosyloxy)benzyl]thiocarbamateHMDB
O-Methyl 4-[(α-L-rhamnosyloxy)benzyl]thiocarbamateHMDB
(e)-O-Methyl-4-[(alpha-L-rhamnosyloxy)benzyl]thiocarbamateHMDB
(e)-O-Methyl-4-[(α-L-rhamnosyloxy)benzyl]thiocarbamateHMDB
(Z)-O-Methyl-4-[(alpha-L-rhamnosyloxy)benzyl]thiocarbamateHMDB
(Z)-O-Methyl-4-[(α-L-rhamnosyloxy)benzyl]thiocarbamateHMDB
O-Methyl-4-[(alpha-L-rhamnosyloxy)benzyl]thiocarbamateHMDB
O-Methyl-4-[(α-L-rhamnosyloxy)benzyl]thiocarbamateHMDB
NiazininHMDB
Chemical FormulaC15H21NO6S
Average Molecular Weight343.39
Monoisotopic Molecular Weight343.108958574
IUPAC NameN-[(4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]methoxycarbothioamide
Traditional NameN-[(4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]methoxycarbothioamide
CAS Registry Number147821-57-6
SMILES
COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=C1
InChI Identifier
InChI=1S/C15H21NO6S/c1-8-11(17)12(18)13(19)14(21-8)22-10-5-3-9(4-6-10)7-16-15(23)20-2/h3-6,8,11-14,17-19H,7H2,1-2H3,(H,16,23)/t8-,11-,12+,13+,14-/m0/s1
InChI KeyZOIAMMQYAZSWRX-CNJBRALLSA-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
  • Thiocarbamic acid ester
  • Thiocarbamic acid derivative
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organonitrogen compound
  • Organosulfur compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.6 g/LALOGPS
logP0.68ALOGPS
logP0.9ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)8.76ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area100.41 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity86.17 m³·mol⁻¹ChemAxon
Polarizability34.81 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+186.80230932474
DeepCCS[M-H]-184.40630932474
DeepCCS[M-2H]-217.29230932474
DeepCCS[M+Na]+193.44630932474
AllCCS[M+H]+180.732859911
AllCCS[M+H-H2O]+177.832859911
AllCCS[M+NH4]+183.332859911
AllCCS[M+Na]+184.132859911
AllCCS[M-H]-178.632859911
AllCCS[M+Na-2H]-179.032859911
AllCCS[M+HCOO]-179.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
NiazininCOC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=C15093.2Standard polar33892256
NiazininCOC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=C12755.1Standard non polar33892256
NiazininCOC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=C13125.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Niazinin,1TMS,isomer #1COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C12779.4Semi standard non polar33892256
Niazinin,1TMS,isomer #2COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C12790.0Semi standard non polar33892256
Niazinin,1TMS,isomer #3COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C12769.4Semi standard non polar33892256
Niazinin,1TMS,isomer #4COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=C1)[Si](C)(C)C2715.1Semi standard non polar33892256
Niazinin,2TMS,isomer #1COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C12808.2Semi standard non polar33892256
Niazinin,2TMS,isomer #2COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C12800.8Semi standard non polar33892256
Niazinin,2TMS,isomer #3COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=C1)[Si](C)(C)C2719.5Semi standard non polar33892256
Niazinin,2TMS,isomer #4COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C12792.7Semi standard non polar33892256
Niazinin,2TMS,isomer #5COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1)[Si](C)(C)C2710.9Semi standard non polar33892256
Niazinin,2TMS,isomer #6COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1)[Si](C)(C)C2700.3Semi standard non polar33892256
Niazinin,3TMS,isomer #1COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C12827.7Semi standard non polar33892256
Niazinin,3TMS,isomer #2COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=C1)[Si](C)(C)C2735.0Semi standard non polar33892256
Niazinin,3TMS,isomer #3COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=C1)[Si](C)(C)C2727.2Semi standard non polar33892256
Niazinin,3TMS,isomer #4COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)[Si](C)(C)C2737.8Semi standard non polar33892256
Niazinin,4TMS,isomer #1COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)[Si](C)(C)C2780.0Semi standard non polar33892256
Niazinin,4TMS,isomer #1COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)[Si](C)(C)C2623.1Standard non polar33892256
Niazinin,1TBDMS,isomer #1COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=C13023.8Semi standard non polar33892256
Niazinin,1TBDMS,isomer #2COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C13026.7Semi standard non polar33892256
Niazinin,1TBDMS,isomer #3COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C13010.1Semi standard non polar33892256
Niazinin,1TBDMS,isomer #4COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=C1)[Si](C)(C)C(C)(C)C3016.6Semi standard non polar33892256
Niazinin,2TBDMS,isomer #1COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C13200.6Semi standard non polar33892256
Niazinin,2TBDMS,isomer #2COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C13216.7Semi standard non polar33892256
Niazinin,2TBDMS,isomer #3COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=C1)[Si](C)(C)C(C)(C)C3227.4Semi standard non polar33892256
Niazinin,2TBDMS,isomer #4COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C13202.6Semi standard non polar33892256
Niazinin,2TBDMS,isomer #5COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1)[Si](C)(C)C(C)(C)C3205.2Semi standard non polar33892256
Niazinin,2TBDMS,isomer #6COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3209.7Semi standard non polar33892256
Niazinin,3TBDMS,isomer #1COC(=S)NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C13372.9Semi standard non polar33892256
Niazinin,3TBDMS,isomer #2COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1)[Si](C)(C)C(C)(C)C3392.7Semi standard non polar33892256
Niazinin,3TBDMS,isomer #3COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3397.8Semi standard non polar33892256
Niazinin,3TBDMS,isomer #4COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3391.8Semi standard non polar33892256
Niazinin,4TBDMS,isomer #1COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3546.4Semi standard non polar33892256
Niazinin,4TBDMS,isomer #1COC(=S)N(CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3288.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Niazinin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Niazinin 10V, Negative-QTOFsplash10-0006-2209000000-97734a7d79f3e677a2612021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Niazinin 20V, Negative-QTOFsplash10-0cka-5933000000-a7c6d1f071da0e3eb5f62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Niazinin 40V, Negative-QTOFsplash10-00di-2900000000-fd9a1ef5ac1f1d51d8372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Niazinin 10V, Positive-QTOFsplash10-0002-0901000000-d2dfbc4b88c6ecda47d92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Niazinin 20V, Positive-QTOFsplash10-0a4i-0900000000-91f2b188a58373d4ebc82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Niazinin 40V, Positive-QTOFsplash10-0a4i-1900000000-49716a129f259ad66cf02021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB031409
KNApSAcK IDC00057079
Chemspider ID8264347
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10088810
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .