Np mrd loader

Record Information
Version2.0
Created at2024-03-19 09:49:20 UTC
Updated at2024-11-01 01:38:11 UTC
NP-MRD IDNP0332680
Natural Product DOIhttps://doi.org/10.57994/1940
Secondary Accession NumbersNone
Natural Product Identification
Common Namealternapyrone H
DescriptionAlternapyrone H belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on alternapyrone H.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC28H42O6
Average Mass474.6380 Da
Monoisotopic Mass474.29814 Da
IUPAC Name(6Z)-2-[(1E,3E)-6-(4-hydroxy-3,5-dimethyl-2-oxo-2H-pyran-6-yl)-2,4-dimethylhepta-1,3-dien-1-yl]-6-(hydroxymethyl)-8-methyldec-6-enoic acid
Traditional Name(6Z)-2-[(1E,3E)-6-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-2,4-dimethylhepta-1,3-dien-1-yl]-6-(hydroxymethyl)-8-methyldec-6-enoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)\C=C(/CO)CCCC(\C=C(/C)\C=C(/C)CC(C)C1=C(C)C(O)=C(C)C(=O)O1)C(O)=O
InChI Identifier
InChI=1/C28H42O6/c1-8-17(2)14-23(16-29)10-9-11-24(27(31)32)15-19(4)12-18(3)13-20(5)26-21(6)25(30)22(7)28(33)34-26/h12,14-15,17,20,24,29-30H,8-11,13,16H2,1-7H3,(H,31,32)/b18-12+,19-15+,23-14-
InChI KeyPYRMVXWEDUHREB-SYRRBLNONA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)wangjunfeng@scsio.ac.cnSouth China Sea Institute of Oceanology, Chinese Academy of ScienceseJunfeng Wang2024-03-19View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)wangjunfeng@scsio.ac.cnSouth China Sea Institute of Oceanology, Chinese Academy of ScienceseJunfeng Wang2024-03-19View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)wangjunfeng@scsio.ac.cnSouth China Sea Institute of Oceanology, Chinese Academy of ScienceseJunfeng Wang2024-03-19View Spectrum
1D_ NMR1H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)wangjunfeng@scsio.ac.cnSouth China Sea Institute of Oceanology, Chinese Academy of ScienceseJunfeng Wang2024-03-19View Spectrum
1D_ NMR1H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)wangjunfeng@scsio.ac.cnSouth China Sea Institute of Oceanology, Chinese Academy of ScienceseJunfeng Wang2024-03-19View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)wangjunfeng@scsio.ac.cnSouth China Sea Institute of Oceanology, Chinese Academy of ScienceseJunfeng Wang2024-03-19View Spectrum
1D_ NMR13C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)wangjunfeng@scsio.ac.cnSouth China Sea Institute of Oceanology, Chinese Academy of ScienceseJunfeng Wang2024-03-19View Spectrum
1D_ NMR1H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)wangjunfeng@scsio.ac.cnSouth China Sea Institute of Oceanology, Chinese Academy of ScienceseJunfeng Wang2024-03-19View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 700.18490126, C2D6OS, simulated)wangjunfeng@scsio.ac.cnSouth China Sea Institute of Oceanology, Chinese Academy of ScienceseJunfeng Wang2024-03-19View Spectrum
Species
Species of Origin
Species NameSourceReference
arundinis
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentDiterpene lactones
Alternative Parents
Substituents
  • Diterpenoid
  • Diterpene lactone
  • Long chain fatty alcohol
  • Fatty alcohol
  • Pyranone
  • Fatty acid ester
  • Fatty acyl
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Enol ester
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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
logP5.73ChemAxon
pKa (Strongest Acidic)4.67ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity140.01 m³·mol⁻¹ChemAxon
Polarizability53.67 ųChemAxon
Number of Rings1ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available