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CHEBI:198633 - Scabronine A

ChEBI IDCHEBI:198633
ChEBI NameScabronine A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H34O6
Net Charge0
Average Mass394.508
Monoisotopic Mass394.23554
SMILESCO[C@H]1[C@H]2C(O)O[C@@H]1[C@]1(C)CC[C@@]3(C(=O)O)CCC(C(C)C)=C3[C@H]1C[C@H]2OC
InChIInChI=1S/C22H34O6/c1-11(2)12-6-7-22(20(24)25)9-8-21(3)13(16(12)22)10-14(26-4)15-17(27-5)18(21)28-19(15)23/h11,13-15,17-19,23H,6-10H2,1-5H3,(H,24,25)/t13-,14-,15+,17+,18+,19?,21-,22+/m1/s1
InChIKeySJRSXOFCFKORFT-AQBQCHLVSA-N
Species of MetaboliteComponentSourceComments
Sarcodon scabrosus (ncbitaxon:178525) - DOI (10.1016/s0040-4020(98)83045-7)
ChEBI Ontology
Outgoing Relation(s)
Scabronine A (CHEBI:198633) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(1R,2R,5S,10R,12R,13S,16S)-14-hydroxy-12,16-dimethoxy-2-methyl-8-propan-2-yl-15-oxatetracyclo[11.2.1.02,10.05,9]hexadec-8-ene-5-carboxylic acid
Manual XrefsDatabases
8128143ChemSpider