Np mrd loader

Record Information
Version2.0
Created at2022-09-02 05:12:46 UTC
Updated at2022-09-02 05:12:46 UTC
NP-MRD IDNP0149339
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2r,3r,7r,11r,15r,19r,23r,27r,31r,35r,39r,43r)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetracontane-1,2,3,7,11,15,19,23,27,31,35,39,43,47-tetradecol
Description(2R,3R,7R,11R,15R,19R,23R,27R,31R,35R,39R,43R)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetracontane-1,2,3,7,11,15,19,23,27,31,35,39,43,47-tetradecol belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units. (2r,3r,7r,11r,15r,19r,23r,27r,31r,35r,39r,43r)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetracontane-1,2,3,7,11,15,19,23,27,31,35,39,43,47-tetradecol is found in Gymnopilus spectabilis. Based on a literature review very few articles have been published on (2R,3R,7R,11R,15R,19R,23R,27R,31R,35R,39R,43R)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetracontane-1,2,3,7,11,15,19,23,27,31,35,39,43,47-tetradecol.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC60H122O14
Average Mass1067.6220 Da
Monoisotopic Mass1066.88346 Da
IUPAC Name(2R,3R,7R,11R,15R,19R,23R,27R,31R,35R,39R,43R)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetracontane-1,2,3,7,11,15,19,23,27,31,35,39,43,47-tetradecol
Traditional Name(2R,3R,7R,11R,15R,19R,23R,27R,31R,35R,39R,43R)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetracontane-1,2,3,7,11,15,19,23,27,31,35,39,43,47-tetradecol
CAS Registry NumberNot Available
SMILES
CC(C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)[C@H](O)CO
InChI Identifier
InChI=1S/C60H122O14/c1-49(2,63)25-14-26-50(3,64)27-15-28-51(4,65)29-16-30-52(5,66)31-17-32-53(6,67)33-18-34-54(7,68)35-19-36-55(8,69)37-20-38-56(9,70)39-21-40-57(10,71)41-22-42-58(11,72)43-23-44-59(12,73)45-24-46-60(13,74)48(62)47-61/h48,61-74H,14-47H2,1-13H3/t48-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m1/s1
InChI KeyGLCXBVFGPXPDDI-XLIPCXANSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Gymnopilus spectabilisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassPolyprenols
Direct ParentPolyprenols
Alternative Parents
Substituents
  • Polyterpenoid
  • Polyprenol skeleton
  • Fatty alcohol
  • Fatty acyl
  • Tertiary alcohol
  • Secondary alcohol
  • Polyol
  • 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
logP3.41ALOGPS
logP6.25ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)13.17ChemAxon
pKa (Strongest Basic)-0.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area283.22 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity301.4 m³·mol⁻¹ChemAxon
Polarizability130.75 ųChemAxon
Number of Rings0ChemAxon
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 Compound163049755
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]