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Record Information
Version2.0
Created at2022-09-10 19:39:47 UTC
Updated at2022-09-10 19:39:47 UTC
NP-MRD IDNP0304512
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2r,4'ar,5'r,5''r,6's,8's,8'ar)-8'-(acetyloxy)-5''-(furan-3-yl)-4'a,6'-dihydroxy-6'-methyl-2''-oxo-tetrahydro-2'h-dispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a-ylmethyl acetate
Description[(2R,4'aR,5'R,5''R,6'S,8'S,8'aR)-8'-(acetyloxy)-5''-(furan-3-yl)-4'a,6'-dihydroxy-6'-methyl-2''-oxo-octahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolane]-8'a-yl]methyl acetate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. (2r,4'ar,5'r,5''r,6's,8's,8'ar)-8'-(acetyloxy)-5''-(furan-3-yl)-4'a,6'-dihydroxy-6'-methyl-2''-oxo-tetrahydro-2'h-dispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a-ylmethyl acetate is found in Teucrium sandrasicum. Based on a literature review very few articles have been published on [(2R,4'aR,5'R,5''R,6'S,8'S,8'aR)-8'-(acetyloxy)-5''-(furan-3-yl)-4'a,6'-dihydroxy-6'-methyl-2''-oxo-octahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolane]-8'a-yl]methyl acetate.
Structure
Thumb
Synonyms
ValueSource
[(2R,4'AR,5'r,5''r,6's,8's,8'ar)-8'-(acetyloxy)-5''-(furan-3-yl)-4'a,6'-dihydroxy-6'-methyl-2''-oxo-octahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolane]-8'a-yl]methyl acetic acidGenerator
Chemical FormulaC24H30O10
Average Mass478.4940 Da
Monoisotopic Mass478.18390 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC(=O)OC[C@@]12[C@H](C[C@](C)(O)[C@]3(C[C@@H](OC3=O)C3=COC=C3)[C@@]1(O)CCC[C@]21CO1)OC(C)=O
InChI Identifier
InChI=1S/C24H30O10/c1-14(25)31-13-23-18(33-15(2)26)10-20(3,28)22(24(23,29)7-4-6-21(23)12-32-21)9-17(34-19(22)27)16-5-8-30-11-16/h5,8,11,17-18,28-29H,4,6-7,9-10,12-13H2,1-3H3/t17-,18+,20+,21+,22-,23+,24+/m1/s1
InChI KeyPLNVNTKQZPPADC-WNYLPTBCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Teucrium sandrasicumLOTUS 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
  • Gamma butyrolactone
  • Cyclic alcohol
  • Furan
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Tertiary alcohol
  • Carboxylic acid ester
  • Lactone
  • Dialkyl ether
  • Oxirane
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • 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 ID8728033
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10552642
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]