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Record Information
Version2.0
Created at2022-09-10 01:49:14 UTC
Updated at2022-09-10 01:49:15 UTC
NP-MRD IDNP0293683
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl (1r,2r,4r,6s,7r,8r,9r,10r,11r,15r)-9-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,7,11,15-tetramethyl-8-{[(2r)-2-methylbutanoyl]oxy}-14,18-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadeca-12,16-diene-15-carboxylate
DescriptionMethyl (1R,2R,4R,6R,7R,8R,9R,10R,11R,15R)-9-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,7,11,15-tetramethyl-8-{[(2R)-2-methylbutanoyl]oxy}-14,18-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]Octadeca-12,16-diene-15-carboxylate belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. methyl (1r,2r,4r,6s,7r,8r,9r,10r,11r,15r)-9-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,7,11,15-tetramethyl-8-{[(2r)-2-methylbutanoyl]oxy}-14,18-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadeca-12,16-diene-15-carboxylate is found in Trichilia pallida. Based on a literature review very few articles have been published on methyl (1R,2R,4R,6R,7R,8R,9R,10R,11R,15R)-9-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,7,11,15-tetramethyl-8-{[(2R)-2-methylbutanoyl]oxy}-14,18-dioxo-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]Octadeca-12,16-diene-15-carboxylate.
Structure
Thumb
Synonyms
ValueSource
Methyl (1R,2R,4R,6R,7R,8R,9R,10R,11R,15R)-9-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,7,11,15-tetramethyl-8-{[(2R)-2-methylbutanoyl]oxy}-14,18-dioxo-3-oxapentacyclo[8.8.0.0,.0,.0,]octadeca-12,16-diene-15-carboxylic acidGenerator
Chemical FormulaC34H40O11
Average Mass624.6830 Da
Monoisotopic Mass624.25706 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC[C@@H](C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@H]2[C@@]3(C)C=CC(=O)[C@](C)(C(=O)OC)C3=C(O)C(=O)[C@@]2(C)[C@@]23O[C@@H]2C[C@@H](C2=COC=C2)[C@]13C
InChI Identifier
InChI=1S/C34H40O11/c1-9-16(2)28(39)44-27-23(43-17(3)35)25-30(4)12-10-20(36)31(5,29(40)41-8)24(30)22(37)26(38)33(25,7)34-21(45-34)14-19(32(27,34)6)18-11-13-42-15-18/h10-13,15-16,19,21,23,25,27,37H,9,14H2,1-8H3/t16-,19+,21-,23-,25-,27+,30+,31+,32-,33+,34-/m1/s1
InChI KeyWCANMRDCBZNWSJ-UNKPSXPZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Trichilia pallidaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentLimonoids
Alternative Parents
Substituents
  • Limonoid skeleton
  • 17-furanylsteroid skeleton
  • Steroid ester
  • 3-oxo-delta-1-steroid
  • Hydroxysteroid
  • Oxosteroid
  • 7-hydroxysteroid
  • 7-oxosteroid
  • Delta-1-steroid
  • Steroid
  • Naphthopyran
  • Naphthalene
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Cyclohexenone
  • Fatty acyl
  • Pyran
  • Oxane
  • Heteroaromatic compound
  • Furan
  • Methyl ester
  • Ketone
  • Carboxylic acid ester
  • Cyclic ketone
  • Carboxylic acid derivative
  • Oxacycle
  • Dialkyl ether
  • Enol
  • Oxirane
  • Ether
  • Organoheterocyclic compound
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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
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 Compound163188579
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]