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CHEBI:59361 - scalarin

ChEBI IDCHEBI:59361
ChEBI Namescalarin
Stars
DefinitionA scalarane sesterterpenoid lactone, a metabolite of marine sponges of the family Thorectidae (order dictyoceratida).
Last Modified6 May 2010
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC27H40O5
Net Charge0
Average Mass444.612
Monoisotopic Mass444.28757
SMILES[H][C@]12C[C@H](OC(C)=O)[C@@]3(C)[C@@]([H])(CC=C4C(=O)O[C@@H](O)[C@@]43[H])[C@]1(C)CC[C@@]1([H])C(C)(C)CCC[C@]21C
InChIInChI=1S/C27H40O5/c1-15(28)31-20-14-19-25(4)12-7-11-24(2,3)17(25)10-13-26(19,5)18-9-8-16-21(27(18,20)6)23(30)32-22(16)29/h8,17-21,23,30H,7,9-14H2,1-6H3/t17-,18-,19+,20-,21+,23+,25-,26-,27+/m0/s1
InChIKeyVLFJWLVMFJQJEU-HWOCEHATSA-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)
scalarin (CHEBI:59361) has role metabolite (CHEBI:25212)
scalarin (CHEBI:59361) is a scalarane sesterterpenoid (CHEBI:59370)
IUPAC Name 
(17a1R)-12α-acetoxy-17a1-hydroxy-4,4,8,17,17aβ-pentamethyl-17a-homo-5α-androst-16-ene-17,17a1-carbolactone
Synonym  Source
(19R)-12α-acetyloxy-19-hydroxy-5α-scalarane-20,19-carbolactoneChEBI
Registry NumbersSources
Beilstein:2824619Beilstein