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Record Information
Version2.0
Created at2022-09-06 09:24:22 UTC
Updated at2022-09-06 09:24:22 UTC
NP-MRD IDNP0229377
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2s)-3-[(1z,5z)-trideca-1,5-dien-3-yn-1-yloxy]propane-1,2-diol
DescriptionRaspailyne b2 belongs to the class of organic compounds known as glycerol vinyl ethers. These are lipids containing a vinyl ether derivative of glycerol. Thus, raspailyne B2 is considered to be a monoradylglycerol. (2s)-3-[(1z,5z)-trideca-1,5-dien-3-yn-1-yloxy]propane-1,2-diol is found in Raspailia ramosa. Based on a literature review very few articles have been published on Raspailyne b2.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC16H26O3
Average Mass266.3810 Da
Monoisotopic Mass266.18819 Da
IUPAC Name(2S)-3-[(1Z,5Z)-trideca-1,5-dien-3-yn-1-yloxy]propane-1,2-diol
Traditional Name(2S)-3-[(1Z,5Z)-trideca-1,5-dien-3-yn-1-yloxy]propane-1,2-diol
CAS Registry NumberNot Available
SMILES
CCCCCCC\C=C/C#C\C=C/OC[C@@H](O)CO
InChI Identifier
InChI=1S/C16H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-15-16(18)14-17/h8-9,12-13,16-18H,2-7,14-15H2,1H3/b9-8-,13-12-/t16-/m0/s1
InChI KeyGTUVAFBOEGIOIW-BJQMMIFBSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Raspailia ramosaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycerol vinyl ethers. These are lipids containing a vinyl ether derivative of glycerol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassGlycerol vinyl ethers
Direct ParentGlycerol vinyl ethers
Alternative Parents
Substituents
  • Glycerol vinyl ether
  • Monoradylglycerol
  • Secondary alcohol
  • 1,2-diol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP3.36ChemAxon
pKa (Strongest Acidic)13.63ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity81.12 m³·mol⁻¹ChemAxon
Polarizability32.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10211820
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21591333
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]