EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:209705 - Scabronine L

ChEBI IDCHEBI:209705
ChEBI NameScabronine L
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H36O6
Net Charge0
Average Mass456.579
Monoisotopic Mass456.25119
SMILESC[C@@H](CO)C1=C2[C@H]3C[C@H](O)C(COC(=O)c4ccccc4)=C[C@H](O)[C@]3(C)CC[C@@]2(CO)CC1
InChIInChI=1S/C27H36O6/c1-17(14-28)20-8-9-27(16-29)11-10-26(2)21(24(20)27)13-22(30)19(12-23(26)31)15-33-25(32)18-6-4-3-5-7-18/h3-7,12,17,21-23,28-31H,8-11,13-16H2,1-2H3/t17-,21+,22-,23-,26+,27+/m0/s1
InChIKeyVNIWCINJZQJXFB-GIXUWZPISA-N
Species of MetaboliteComponentSourceComments
Sarcodon scabrosus (ncbitaxon:178525) - PubMed (21530015)
ChEBI Ontology
Outgoing Relation(s)
Scabronine L (CHEBI:209705) is a diterpenoid (CHEBI:23849)
IUPAC Name 
[(3aS,5aR,6S,9S,10aR)-6,9-dihydroxy-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate
Manual XrefsDatabases
26632094ChemSpider