Np mrd loader

Record Information
Version2.0
Created at2022-09-12 07:32:40 UTC
Updated at2022-09-12 07:32:41 UTC
NP-MRD IDNP0326195
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2s,3r,4s,5r)-2-[(2r)-3-(tetracos-17-en-1-yloxy)-2-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}propoxy]oxane-3,4,5-triol
Description(2S,3R,4S,5R)-2-[(2R)-3-(tetracos-17-en-1-yloxy)-2-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}propoxy]oxane-3,4,5-triol belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review very few articles have been published on (2S,3R,4S,5R)-2-[(2R)-3-(tetracos-17-en-1-yloxy)-2-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}propoxy]oxane-3,4,5-triol.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC37H70O11
Average Mass690.9560 Da
Monoisotopic Mass690.49181 Da
IUPAC Name(2S,3R,4S,5R)-2-[(2R)-3-(tetracos-17-en-1-yloxy)-2-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}propoxy]oxane-3,4,5-triol
Traditional Name(2S,3R,4S,5R)-2-[(2R)-3-(tetracos-17-en-1-yloxy)-2-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}propoxy]oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CCCCCCC=CCCCCCCCCCCCCCCCCOC[C@H](CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C37H70O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-44-25-29(48-37-35(43)33(41)31(39)28-47-37)26-45-36-34(42)32(40)30(38)27-46-36/h7-8,29-43H,2-6,9-28H2,1H3/t29-,30-,31-,32+,33+,34-,35-,36-,37+/m1/s1
InChI KeyOPZNNJKHLOWGPD-BIBQMGKKSA-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • O-glycosyl compound
  • Glycerolipid
  • Glycerol ether
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Ether
  • Dialkyl ether
  • Acetal
  • Hydrocarbon derivative
  • 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
logP6.38ChemAxon
pKa (Strongest Acidic)11.95ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area167.53 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity185.18 m³·mol⁻¹ChemAxon
Polarizability84.07 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162994672
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]