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Record Information
Version2.0
Created at2022-09-06 19:08:09 UTC
Updated at2022-09-06 19:08:09 UTC
NP-MRD IDNP0236279
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1r,3r,3as,4s,8ar)-3-hydroxy-3-isopropyl-6,8a-dimethyl-1-{[(2z)-2-methylbut-2-enoyl]oxy}-1,2,3a,4,5,8-hexahydroazulen-4-yl 3,4-dihydroxybenzoate
DescriptionAngeloyl ferutinianin belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1r,3r,3as,4s,8ar)-3-hydroxy-3-isopropyl-6,8a-dimethyl-1-{[(2z)-2-methylbut-2-enoyl]oxy}-1,2,3a,4,5,8-hexahydroazulen-4-yl 3,4-dihydroxybenzoate is found in Ferula jaeschkeana. Based on a literature review very few articles have been published on Angeloyl ferutinianin.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC27H36O7
Average Mass472.5780 Da
Monoisotopic Mass472.24610 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C\C=C(\C)C(=O)O[C@@H]1C[C@@](O)(C(C)C)[C@@H]2[C@H](CC(C)=CC[C@@]12C)OC(=O)C1=CC=C(O)C(O)=C1
InChI Identifier
InChI=1S/C27H36O7/c1-7-17(5)24(30)34-22-14-27(32,15(2)3)23-21(12-16(4)10-11-26(22,23)6)33-25(31)18-8-9-19(28)20(29)13-18/h7-10,13,15,21-23,28-29,32H,11-12,14H2,1-6H3/b17-7-/t21-,22+,23+,26-,27+/m0/s1
InChI KeyOIVJYFMVWBPZSP-SICYCUDISA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ferula jaeschkeanaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Sesquiterpenoid
  • Daucane sesquiterpenoid
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Dihydroxybenzoic acid
  • Benzoate ester
  • Benzoic acid or derivatives
  • Benzoyl
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Phenol
  • Monocyclic benzene moiety
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Cyclic alcohol
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tertiary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Compound14563783
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]