Np mrd loader

Record Information
Version2.0
Created at2021-06-19 21:37:20 UTC
Updated at2021-06-29 23:58:02 UTC
NP-MRD IDNP0030206
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-deoxynojirimycin-6-phosphate
Provided ByJEOL DatabaseJEOL Logo
Description[(2R,3R,4R,5S)-3,4,5-trihydroxypiperidin-2-yl]methyl hydrogen phosphate belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. 1-deoxynojirimycin-6-phosphate is found in Lendenfeldia chondrodes. 1-deoxynojirimycin-6-phosphate was first documented in 2006 (Sakai, R., et al.). Based on a literature review very few articles have been published on [(2R,3R,4R,5S)-3,4,5-trihydroxypiperidin-2-yl]methyl hydrogen phosphate.
Structure
Thumb
Synonyms
ValueSource
[(2R,3R,4R,5S)-3,4,5-Trihydroxypiperidin-2-yl]methyl hydrogen phosphoric acidGenerator
Chemical FormulaC6H13NO7P
Average Mass242.1440 Da
Monoisotopic Mass242.04351 Da
IUPAC Name(2R,3R,4R,5S)-3,4,5-trihydroxy-2-[(phosphonooxy)methyl]piperidin-1-ium
Traditional Name(2R,3R,4R,5S)-3,4,5-trihydroxy-2-[(phosphonooxy)methyl]piperidin-1-ium
CAS Registry NumberNot Available
SMILES
[H]O[C@@]1([H])C([H])([H])[N+]([H])([H])[C@]([H])(C([H])([H])O[P]([O-])([O-])=O)[C@@]([H])(O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C6H14NO7P/c8-4-1-7-3(5(9)6(4)10)2-14-15(11,12)13/h3-10H,1-2H2,(H2,11,12,13)/p-1/t3-,4+,5-,6-/m1/s1
InChI KeyGDNPQORLESVKIU-JGWLITMVSA-M
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lendenfeldia chondrodesJEOL database
    • Sakai, R., et al, J. Antibiotics 59, 507 (2006).
Chemical Taxonomy
Description Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassNot Available
Direct ParentPiperidines
Alternative Parents
Substituents
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Piperidine
  • Alkyl phosphate
  • Quaternary ammonium salt
  • 1,2-aminoalcohol
  • 1,2-diol
  • Secondary alcohol
  • Secondary aliphatic amine
  • Azacycle
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Amine
  • Alcohol
  • Organic salt
  • Organic cation
  • 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-0.58ALOGPS
logP-4.2ChemAxon
logS-0.75ALOGPS
pKa (Strongest Acidic)1.5ChemAxon
pKa (Strongest Basic)8.46ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area149.72 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.62 m³·mol⁻¹ChemAxon
Polarizability19.93 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 ID10481602
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21778779
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Sakai, R., et al. (2006). Sakai, R., et al, J. Antibiotics 59, 507 (2006).. J. Antibiotics.