Np mrd loader

Record Information
Version2.0
Created at2024-01-13 12:29:56 UTC
Updated at2024-09-03 04:18:59 UTC
NP-MRD IDNP0332370
Natural Product DOIhttps://doi.org/10.57994/1587
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1R,5R,6S,7S)-5-hydroxy-7-((1E,3E,5E,7E,9E)-10-((2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-5,6-dihydro-2H-pyran-2-yl)undeca-1,3,5,7,9-pentaen-1-yl)-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
DescriptionCompound 4 in CD3OD belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review very few articles have been published on compound 4 in CD3OD.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC28H38O5
Average Mass454.6070 Da
Monoisotopic Mass454.27192 Da
IUPAC Name(1R,5R,6S,7S)-5-hydroxy-7-[(1E,3E,5E,7E,9E)-10-[(2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-5,6-dihydro-2H-pyran-2-yl]undeca-1,3,5,7,9-pentaen-1-yl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
Traditional Name(1R,5R,6S,7S)-5-hydroxy-7-[(1E,3E,5E,7E,9E)-10-[(2R,5S,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaen-1-yl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CAS Registry NumberNot Available
SMILES
[H][C@@]12OC(=O)C(C)([C@H](O)[C@@H]1C)[C@]2(C)\C=C\C=C\C=C\C=C\C=C(/C)[C@H]1O[C@@H](C)[C@@](C)(O)C=C1C
InChI Identifier
InChI=1S/C28H38O5/c1-18(22-19(2)17-27(6,31)21(4)32-22)15-13-11-9-8-10-12-14-16-26(5)24-20(3)23(29)28(26,7)25(30)33-24/h8-17,20-24,29,31H,1-7H3/b9-8+,12-10+,13-11+,16-14+,18-15+/t20-,21-,22+,23+,24+,26+,27-,28?/m0/s1
InChI KeyZYKLPRUPLDQMRJ-NGINBFRTSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)838071903@qq.comjinan universityFuLong Lin2024-01-13View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)838071903@qq.comjinan universityFuLong Lin2024-01-13View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)838071903@qq.comjinan universityFuLong Lin2024-01-13View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)838071903@qq.comjinan universityFuLong Lin2024-01-13View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)838071903@qq.comjinan universityFuLong Lin2024-01-13View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)838071903@qq.comjinan universityFuLong Lin2024-01-13View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)838071903@qq.comjinan universityFuLong Lin2024-01-13View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • Delta_valerolactone
  • Fatty acid ester
  • Delta valerolactone
  • Beta-hydroxy acid
  • Pyran
  • Oxane
  • Hydroxy acid
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP4.17ChemAxon
pKa (Strongest Acidic)13.54ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity136.4 m³·mol⁻¹ChemAxon
Polarizability53.91 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References