CHEBI:59361 - scalarin

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ChEBI Name scalarin
ChEBI ID CHEBI:59361
Definition A scalarane sesterterpenoid lactone, a metabolite of marine sponges of the family Thorectidae (order dictyoceratida).
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C27H40O5
Net Charge 0
Average Mass 444.60350
Monoisotopic Mass 444.28757
InChI InChI=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
InChIKey VLFJWLVMFJQJEU-HWOCEHATSA-N
SMILES [H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H](OC(C)=O)[C@@]4(C)[C@@]3([H])CC=C3C(=O)O[C@@H](O)[C@]43[H])[C@@]1(C)CCCC2(C)C
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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-carbolactone ChEBI
Registry Number Type Source
2824619 Beilstein Registry Number Beilstein
Last Modified
06 May 2010