Np mrd loader

Record Information
Version2.0
Created at2022-11-21 18:17:24 UTC
Updated at2024-09-03 04:14:48 UTC
NP-MRD IDNP0331174
Natural Product DOIhttps://doi.org/10.57994/0051
Secondary Accession NumbersNone
Natural Product Identification
Common NameCacolide C
Description5-Hydroxy-5-[(2R,6E,10E)-13-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-2,6,10-trimethyltrideca-6,10-dien-1-yl]-3-methyl-2,5-dihydrofuran-2-one 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 5-hydroxy-5-[(2R,6E,10E)-13-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-2,6,10-trimethyltrideca-6,10-dien-1-yl]-3-methyl-2,5-dihydrofuran-2-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC25H36O6
Average Mass432.5570 Da
Monoisotopic Mass432.25119 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C[C@H](CCC\C(C)=C\CC\C(C)=C\CCC1=CC(O)OC1=O)CC1(O)OC(=O)C(C)=C1
InChI Identifier
InChI=1S/C25H36O6/c1-17(10-6-12-19(3)15-25(29)16-20(4)23(27)31-25)8-5-9-18(2)11-7-13-21-14-22(26)30-24(21)28/h8,11,14,16,19,22,26,29H,5-7,9-10,12-13,15H2,1-4H3/b17-8+,18-11+/t19-,22?,25?/m1/s1
InChI KeyHBBOOIVUWYWXEF-RSIJDSTJSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)a.salim@uq.edu.auNot AvailableNot Available2022-11-21View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)a.salim@uq.edu.auNot AvailableNot Available2022-11-21View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)a.salim@uq.edu.auNot AvailableNot Available2022-11-21View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)a.salim@uq.edu.auNot AvailableNot Available2022-11-21View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)a.salim@uq.edu.auNot AvailableNot Available2022-11-21View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)a.salim@uq.edu.auNot AvailableNot Available2022-11-21View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description 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
  • Dicarboxylic acid or derivatives
  • 2-furanone
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Dihydrofuran
  • Lactone
  • Hemiacetal
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID70999830
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163109225
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available