Np mrd loader

Record Information
Version2.0
Created at2022-09-12 10:33:18 UTC
Updated at2022-09-12 10:33:18 UTC
NP-MRD IDNP0327720
Secondary Accession NumbersNone
Natural Product Identification
Common Name[({[(2s,3r,4s,5s)-5-[(dimethylarsoryl)methyl]-3,4-dihydroxyoxolan-2-yl]oxy}(hydroxy)methylidene)amino]acetic acid
DescriptionN-[5-(Dimethylarsinoyl)-5-deoxy-beta-D-ribofuranosyloxycarbonyl]glycine belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms. [({[(2s,3r,4s,5s)-5-[(dimethylarsoryl)methyl]-3,4-dihydroxyoxolan-2-yl]oxy}(hydroxy)methylidene)amino]acetic acid is found in Tridacna maxima. Based on a literature review very few articles have been published on N-[5-(Dimethylarsinoyl)-5-deoxy-beta-D-ribofuranosyloxycarbonyl]glycine.
Structure
Thumb
Synonyms
ValueSource
N-[5-(Dimethylarsinoyl)-5-deoxy-b-D-ribofuranosyloxycarbonyl]glycineGenerator
N-[5-(Dimethylarsinoyl)-5-deoxy-β-D-ribofuranosyloxycarbonyl]glycineGenerator
Chemical FormulaC10H18AsNO8
Average Mass355.1750 Da
Monoisotopic Mass355.02484 Da
IUPAC Name2-[({[(2S,3R,4S,5S)-5-[(dimethylarsoryl)methyl]-3,4-dihydroxyoxolan-2-yl]oxy}(hydroxy)methylidene)amino]acetic acid
Traditional Name[({[(2S,3R,4S,5S)-5-[(dimethylarsoryl)methyl]-3,4-dihydroxyoxolan-2-yl]oxy}(hydroxy)methylidene)amino]acetic acid
CAS Registry NumberNot Available
SMILES
C[As](C)(=O)C[C@H]1O[C@@H](OC(O)=NCC(O)=O)[C@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C10H18AsNO8/c1-11(2,18)3-5-7(15)8(16)9(19-5)20-10(17)12-4-6(13)14/h5,7-9,15-16H,3-4H2,1-2H3,(H,12,17)(H,13,14)/t5-,7-,8-,9+/m1/s1
InChI KeyYJHUGXJKGUZNQB-YYNOVJQHSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Tridacna maximaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPentoses
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Pentose monosaccharide
  • Pentaorganoarsane
  • Tetrahydrofuran
  • Carbamic acid ester
  • Trialkylarsane oxide
  • 1,2-diol
  • Secondary alcohol
  • Carbonic acid derivative
  • Oxygen-containing organoarsenic compound
  • Carboxylic acid derivative
  • Oxacycle
  • Organic metalloid salt
  • Organoheterocyclic compound
  • Carboxylic acid
  • Acetal
  • Alkylarsine oxide
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organoarsenic compound
  • Organonitrogen compound
  • Organic salt
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Organopnictogen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.9ChemAxon
pKa (Strongest Acidic)1.36ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area145.88 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.17 m³·mol⁻¹ChemAxon
Polarizability28.92 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID29215951
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15667151
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]