CHEBI:67729 - 12alpha-Deoxoscalarin

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ChEBI Name 12alpha-Deoxoscalarin
ChEBI ID CHEBI:67729
Definition A natural product found in Spongia officinalis.
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C27H42O4
Net Charge 0
Average Mass 430.62000
Monoisotopic Mass 430.30831
InChI InChI=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
InChIKey IDZDIJBVDDHIIM-XJYMFQQYSA-N
SMILES [H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H](OC(C)=O)[C@@]4(C)[C@@]3([H])CC=C3CO[C@@H](O)[C@]43[H])[C@@]1(C)CCCC2(C)C
Metabolite of Species Details
Spongia officinalis (NCBI:txid252964) Diethyl ether soluble portion of acetone extract of chopped, frozen sponge See: PubMed
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 12alpha-Deoxoscalarin (CHEBI:67729) has role metabolite (CHEBI:25212)
12alpha-Deoxoscalarin (CHEBI:67729) is a scalarane sesterterpenoid (CHEBI:59370)
Citation Waiting for Citations Type Source
21548580 PubMed citation Europe PMC
Last Modified
22 September 2014
General Comment
2014-10-17 Suggested Classification: ISA:hydroxy steroid(CHEBI:35350); ISA:oxa-steroid(CHEBI:50917); ISA:oxolanes(CHEBI:26912); ISA:carboxylic ester(CHEBI:33308); ISA:hemiacetal(CHEBI:5653); ISA:monocarboxylic acid(CHEBI:25384); ISA:organonitrogen compound(CHEBI:35352); ISA:carbonyl compound(CHEBI:36586);