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CHEBI:67729 - 12alpha-Deoxoscalarin

ChEBI IDCHEBI:67729
ChEBI Name12alpha-Deoxoscalarin
Stars
DefinitionA natural product found in Spongia officinalis.
Last Modified22 September 2014
DownloadsMolfile
FormulaC27H42O4
Net Charge0
Average Mass430.629
Monoisotopic Mass430.30831
SMILES[H][C@]12C[C@H](OC(C)=O)[C@@]3(C)[C@@]([H])(CC=C4CO[C@@H](O)[C@@]43[H])[C@]1(C)CC[C@@]1([H])C(C)(C)CCC[C@]21C
InChIInChI=1S/C27H42O4/c1-16(28)31-21-14-20-25(4)12-7-11-24(2,3)18(25)10-13-26(20,5)19-9-8-17-15-30-23(29)22(17)27(19,21)6/h8,18-23,29H,7,9-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,25-,26-,27+/m0/s1
InChIKeyIDZDIJBVDDHIIM-XJYMFQQYSA-N
Species of MetaboliteComponentSourceComments
Spongia officinalis (ncbitaxon:252964) - PubMed (21548580) Diethyl ether soluble portion of acetone extract of chopped, frozen sponge
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)
12alpha-Deoxoscalarin (CHEBI:67729) has role metabolite (CHEBI:25212)
12alpha-Deoxoscalarin (CHEBI:67729) is a scalarane sesterterpenoid (CHEBI:59370)
Citations