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CHEBI:69999 - combretanone E

Default Structure
ChEBI IDCHEBI:69999
ChEBI Namecombretanone E
Stars
DefinitionA pentacyclic triterpenoid that is 9β,19-cyclolanost-25-ene substituted by an oxo group at position 3 and hydroxy groups at positions 7 and 24. It has been isolated from the leaves of Combretum quadrangulare.
Last Modified28 March 2017
DownloadsMolfile
FormulaC31H50O3
Net Charge0
Average Mass470.738
Monoisotopic Mass470.37600
SMILES[H][C@@]12[C@@H](O)C[C@@]3([H])C(C)(C)C(=O)CC[C@@]34C[C@]41CC[C@@]1(C)[C@@]2(C)CC[C@]1([H])[C@H](C)CCC(C)(O)C(=C)C
InChIInChI=1S/C31H50O3/c1-19(2)29(8,34)13-9-20(3)21-10-12-28(7)25-22(32)17-23-26(4,5)24(33)11-14-30(23)18-31(25,30)16-15-27(21,28)6/h20-23,25,32,34H,1,9-18H2,2-8H3/t20-,21-,22+,23+,25+,27-,28+,29?,30-,31+/m1/s1
InChIKeyDYFQGNVJYMAFHT-XPZPHRGNSA-N
Species of MetaboliteComponentSourceComments
Combretum quadrangulare (IPNI:170410-1) leaf (BTO:0000713) PubMed (21265555) Methanolic extract of leaves
Roles Classification
Biological Roles:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
combretanone E (CHEBI:69999) has parent hydride cycloartane (CHEBI:37778)
combretanone E (CHEBI:69999) has role metabolite (CHEBI:25212)
combretanone E (CHEBI:69999) has role plant metabolite (CHEBI:76924)
combretanone E (CHEBI:69999) is a 3-oxo-5α-steroid (CHEBI:13601)
combretanone E (CHEBI:69999) is a cyclic terpene ketone (CHEBI:36130)
combretanone E (CHEBI:69999) is a diol (CHEBI:23824)
combretanone E (CHEBI:69999) is a pentacyclic triterpenoid (CHEBI:25872)
IUPAC Name 
7β,24-dihydroxy-24-methyl-9β,19-cyclolanost-25-en-3-one
Registry NumbersSources
Reaxys:21312860Reaxys
Citations