EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:71347 - anagalligenin A

ChEBI IDCHEBI:71347
ChEBI Nameanagalligenin A
Stars
DefinitionA hexacyclic triterpenoid that is an oleanane substituted by an epoxy group between positions 13 and 28 and by hydroxy groups at positions 3, 16, 22 and 28 respectively (the 3β,16α,22α stereoisomer). It is isolated from the whole plant of Anagallis arvensis.
Last Modified5 December 2012
Submitternamrata
DownloadsMolfile
FormulaC30H50O5
Net Charge0
Average Mass490.725
Monoisotopic Mass490.36582
SMILES[H][C@]12CC[C@@]34O[C@@H](O)[C@]5([C@H](O)C[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@]([H])(O)CC[C@]21C)[C@@H](O)CC(C)(C)C[C@]54[H]
InChIInChI=1S/C30H50O5/c1-24(2)14-19-29-13-9-18-26(5)11-10-20(31)25(3,4)17(26)8-12-27(18,6)28(29,7)16-22(33)30(19,21(32)15-24)23(34)35-29/h17-23,31-34H,8-16H2,1-7H3/t17-,18+,19-,20-,21-,22+,23+,26-,27+,28-,29-,30-/m0/s1
InChIKeyHUTBSECGWQRLCI-OWYJUUJQSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
anagalligenin A (CHEBI:71347) has parent hydride oleanane (CHEBI:36481)
anagalligenin A (CHEBI:71347) has role metabolite (CHEBI:25212)
anagalligenin A (CHEBI:71347) is a cyclic ether (CHEBI:37407)
anagalligenin A (CHEBI:71347) is a hexacyclic triterpenoid (CHEBI:70994)
anagalligenin A (CHEBI:71347) is a lactol (CHEBI:38131)
anagalligenin A (CHEBI:71347) is a secondary alcohol (CHEBI:35681)
anagalligenin A (CHEBI:71347) is a tetrol (CHEBI:33573)
Incoming Relation(s)
capilliposide B (CHEBI:65574) has functional parent anagalligenin A (CHEBI:71347)
IUPAC Name 
(3β,16α,22α)-13,28-epoxyoleanane-3,16,22,28-tetrol
Citations