Np mrd loader

Record Information
Version2.0
Created at2022-11-21 18:00:23 UTC
Updated at2024-09-03 04:14:47 UTC
NP-MRD IDNP0331167
Natural Product DOIhttps://doi.org/10.57994/0044
Secondary Accession NumbersNone
Natural Product Identification
Common NameCacolide I
Description2-{3-[(3E,7E,12R)-12-[(2-hydroxy-4-methyl-5-oxo-2,5-dihydrofuran-2-yl)methyl]-4,8-dimethyltrideca-3,7-dien-1-yl]-2-oxo-2,5-dihydro-1H-pyrrol-1-yl}acetic acid 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 2-{3-[(3E,7E,12R)-12-[(2-hydroxy-4-methyl-5-oxo-2,5-dihydrofuran-2-yl)methyl]-4,8-dimethyltrideca-3,7-dien-1-yl]-2-oxo-2,5-dihydro-1H-pyrrol-1-yl}acetic acid.
Structure
Thumb
Synonyms
ValueSource
2-{3-[(3E,7E,12R)-12-[(2-hydroxy-4-methyl-5-oxo-2,5-dihydrofuran-2-yl)methyl]-4,8-dimethyltrideca-3,7-dien-1-yl]-2-oxo-2,5-dihydro-1H-pyrrol-1-yl}acetateGenerator
Chemical FormulaC27H39NO6
Average Mass473.6100 Da
Monoisotopic Mass473.27774 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C[C@H](CCC\C(C)=C\CC\C(C)=C\CCC1=CCN(CC(O)=O)C1=O)CC1(O)OC(=O)C(C)=C1
InChI Identifier
InChI=1S/C27H39NO6/c1-19(10-6-12-21(3)16-27(33)17-22(4)26(32)34-27)8-5-9-20(2)11-7-13-23-14-15-28(25(23)31)18-24(29)30/h8,11,14,17,21,33H,5-7,9-10,12-13,15-16,18H2,1-4H3,(H,29,30)/b19-8+,20-11+/t21-,27?/m1/s1
InChI KeyUMSROYARTKYWPT-KNUZUNNPSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] 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
COSY NMR[1H, 1H] 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
1D NMR13C NMR Spectrum (1D, 151 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
  • Alpha-amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • 2-furanone
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tertiary carboxylic acid amide
  • Pyrroline
  • Dihydrofuran
  • Lactone
  • Lactam
  • Hemiacetal
  • Carboxylic acid ester
  • Carboxamide group
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen 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 ID70999836
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163114026
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available