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Record Information
Version2.0
Created at2022-09-06 22:02:23 UTC
Updated at2022-09-06 22:02:24 UTC
NP-MRD IDNP0238616
Secondary Accession NumbersNone
Natural Product Identification
Common Name(7z,11e)-5,9-bis(acetyloxy)-17-hydroxy-4,8,12-trimethyl-16-methylidene-3,18-dioxatricyclo[13.3.0.0²,⁴]octadeca-7,11-dien-14-yl acetate
Description[(7Z,11E)-5,14-Diacetyloxy-17-hydroxy-4,8,12-trimethyl-16-methylidene-3,18-dioxatricyclo[13.3.0.02,4]Octadeca-7,11-dien-9-yl] acetate, also known as 2,6,11-tris(acetyloxy)-2,3,6,7,10,11,11a,12,14a,14b-decahydro-1a,5,9-trimethyl-12-methyleneoxireno(13,14)cyclotetradeca(1,2-b)furan-13(1ah)-one or crassolide, belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. (7z,11e)-5,9-bis(acetyloxy)-17-hydroxy-4,8,12-trimethyl-16-methylidene-3,18-dioxatricyclo[13.3.0.0²,⁴]octadeca-7,11-dien-14-yl acetate is found in Lobophytum crassum and Sarcophyton crassocaule. Based on a literature review very few articles have been published on [(7Z,11E)-5,14-Diacetyloxy-17-hydroxy-4,8,12-trimethyl-16-methylidene-3,18-dioxatricyclo[13.3.0.02,4]Octadeca-7,11-dien-9-yl] acetate.
Structure
Thumb
Synonyms
ValueSource
[(7Z,11E)-5,14-Diacetyloxy-17-hydroxy-4,8,12-trimethyl-16-methylidene-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-9-yl] acetic acidGenerator
2,6,11-Tris(acetyloxy)-2,3,6,7,10,11,11a,12,14a,14b-decahydro-1a,5,9-trimethyl-12-methyleneoxireno(13,14)cyclotetradeca(1,2-b)furan-13(1ah)-oneMeSH
CrassolideMeSH
Chemical FormulaC26H36O9
Average Mass492.5650 Da
Monoisotopic Mass492.23593 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC(=O)OC1C\C(C)=C\CC(OC(C)=O)\C(C)=C/CC(OC(C)=O)C2(C)OC2C2OC(O)C(=C)C12
InChI Identifier
InChI=1S/C26H36O9/c1-13-8-10-19(31-16(4)27)14(2)9-11-21(33-18(6)29)26(7)24(35-26)23-22(15(3)25(30)34-23)20(12-13)32-17(5)28/h8-9,19-25,30H,3,10-12H2,1-2,4-7H3/b13-8+,14-9-
InChI KeyURSNRAUXXIOGIJ-MGDWIPCISA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lobophytum crassumLOTUS Database
Sarcophyton crassocauleLOTUS 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
  • Tetrahydrofuran
  • Hemiacetal
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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 ID4943095
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6438631
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]