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Record Information
Version2.0
Created at2022-09-12 16:57:35 UTC
Updated at2022-09-12 16:57:36 UTC
NP-MRD IDNP0331026
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl 2-[(1r)-2-[(1as,3s,3ar,4r,5s,6r,7as)-4,5-bis(acetyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-6,6-dimethyl-5-oxocyclohex-3-en-1-yl]acetate
DescriptionMethyl 2-[(1R)-2-[(R,1bR,2R,3S,4R,5aS,5bS)-2,3-bis(acetyloxy)--(furan-3-yl)-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-4-yl]-6,6-dimethyl-5-oxocyclohex-3-en-1-yl]acetate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. methyl 2-[(1r)-2-[(1as,3s,3ar,4r,5s,6r,7as)-4,5-bis(acetyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-6,6-dimethyl-5-oxocyclohex-3-en-1-yl]acetate is found in Toona ciliata. Based on a literature review very few articles have been published on methyl 2-[(1R)-2-[(R,1bR,2R,3S,4R,5aS,5bS)-2,3-bis(acetyloxy)--(furan-3-yl)-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-4-yl]-6,6-dimethyl-5-oxocyclohex-3-en-1-yl]acetate.
Structure
Thumb
Synonyms
ValueSource
Methyl 2-[(1R)-2-[(R,1BR,2R,3S,4R,5as,5BS)-2,3-bis(acetyloxy)--(furan-3-yl)-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-4-yl]-6,6-dimethyl-5-oxocyclohex-3-en-1-yl]acetic acidGenerator
Chemical FormulaC30H36O9
Average Mass540.6090 Da
Monoisotopic Mass540.23593 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
COC(=O)C[C@@H]1C(C=CC(=O)C1(C)C)[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@@H](C[C@@H]3O[C@@]23C1=C)C1=COC=C1
InChI Identifier
InChI=1S/C30H36O9/c1-15-25(19-8-9-22(33)28(4,5)21(19)13-24(34)35-7)26(37-16(2)31)27(38-17(3)32)29(6)20(18-10-11-36-14-18)12-23-30(15,29)39-23/h8-11,14,19-21,23,25-27H,1,12-13H2,2-7H3/t19?,20-,21+,23-,25-,26-,27-,29+,30+/m0/s1
InChI KeyNAEHAMFTAYZGHA-GTIQEKJOSA-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
Toona ciliataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Cyclohexenone
  • Oxane
  • Heteroaromatic compound
  • Methyl ester
  • Furan
  • Cyclic ketone
  • Ketone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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 Compound163063125
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]