Np mrd loader

Record Information
Version2.0
Created at2023-10-24 04:02:16 UTC
Updated at2024-09-03 04:17:44 UTC
NP-MRD IDNP0332024
Natural Product DOIhttps://doi.org/10.57994/1152
Secondary Accession NumbersNone
Natural Product Identification
Common NameAkunolide A
DescriptionAkunolide A 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 Akunolide A.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC36H58O10
Average Mass650.8500 Da
Monoisotopic Mass650.40300 Da
IUPAC Name(1S,5R,7R,9S,11R,13R,15S)-7,11-dihydroxy-15-{[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy}-6,6,9,16,16-pentamethyl-5-[(1E,3E)-nona-1,3-dien-8-yn-1-yl]-4,17-dioxabicyclo[11.3.1]heptadecan-3-one
Traditional Name(1S,5R,7R,9S,11R,13R,15S)-7,11-dihydroxy-15-{[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy}-6,6,9,16,16-pentamethyl-5-[(1E,3E)-nona-1,3-dien-8-yn-1-yl]-4,17-dioxabicyclo[11.3.1]heptadecan-3-one
CAS Registry NumberNot Available
SMILES
[H][C@]12C[C@]([H])(O[C@]3([H])OC[C@@H](OC)[C@H](OC)[C@H]3O)C(C)(C)[C@]([H])(CC(=O)O[C@H](\C=C\C=C\CCCC#C)C(C)(C)[C@H](O)C[C@@H](C)C[C@@H](O)C1)O2
InChI Identifier
InChI=1S/C36H58O10/c1-9-10-11-12-13-14-15-16-28-35(3,4)27(38)18-23(2)17-24(37)19-25-20-29(36(5,6)30(44-25)21-31(39)45-28)46-34-32(40)33(42-8)26(41-7)22-43-34/h1,13-16,23-30,32-34,37-38,40H,10-12,17-22H2,2-8H3/b14-13+,16-15+/t23-,24+,25+,26+,27+,28+,29-,30-,32+,33-,34-/m0/s1
InChI KeyVTXWMUUFDXQXEB-VQOXNJQJSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 396 MHz, CD3OD, experimental)caopengran16@126.comNot AvailableNot Available2024-02-27View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, experimental)caopengran16@126.comNot AvailableNot Available2024-02-27View Spectrum
HMQC NMR[1H, 13C] NMR Spectrum (2D, 396 MHz, CD3OD, experimental)caopengran16@126.comNot AvailableNot Available2024-02-27View Spectrum
TOCSY NMR[1H, 1H] NMR Spectrum (2D, 396 MHz, CD3OD, experimental)caopengran16@126.comNot AvailableNot Available2024-02-27View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 392 MHz, CD3OD, experimental)caopengran16@126.comNot AvailableNot Available2024-02-27View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 396 MHz, CD3OD, experimental)caopengran16@126.comNot AvailableNot Available2024-02-27View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, experimental)caopengran16@126.comNot AvailableNot Available2024-02-27View Spectrum
1D NMR1H NMR Spectrum (1D, 396 MHz, CD3OD, experimental)caopengran16@126.comNot AvailableNot Available2024-02-27View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description 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
  • Fatty acid ester
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Haloacetylene or derivatives
  • Acetylide
  • 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
logP4.18ChemAxon
pKa (Strongest Acidic)12.36ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area133.14 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity175.14 m³·mol⁻¹ChemAxon
Polarizability74.9 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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 ReferencesNot Available