EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:199619 - Plicatilisin B

ChEBI IDCHEBI:199619
ChEBI NamePlicatilisin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H30O4
Net Charge0
Average Mass334.456
Monoisotopic Mass334.21441
SMILESCC(C)[C@H]1C(=O)CC2=C(O)C3=C(CO)[C@@H](O)CC[C@@]3(C)CC[C@@]21C
InChIInChI=1S/C20H30O4/c1-11(2)16-15(23)9-13-18(24)17-12(10-21)14(22)5-6-19(17,3)7-8-20(13,16)4/h11,14,16,21-22,24H,5-10H2,1-4H3/t14-,16-,19-,20-/m0/s1
InChIKeyPCSZVWIDBZFNQB-QHERXFFYSA-N
Species of MetaboliteComponentSourceComments
Parasola plicatilis (ncbitaxon:76939) - PubMed (22749279)
ChEBI Ontology
Outgoing Relation(s)
Plicatilisin B (CHEBI:199619) is a secondary alcohol (CHEBI:35681)
IUPAC Name 
(3R,3aR,5aR,8S)-8,10-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydro-1H-benzo[]azulen-2-one
Manual XrefsDatabases
28516053ChemSpider