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CHEBI:207326 - Plicatilisin E

ChEBI IDCHEBI:207326
ChEBI NamePlicatilisin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H28O4
Net Charge0
Average Mass332.440
Monoisotopic Mass332.19876
SMILESCC(C)[C@H]1[C@@H](O)[C@@H](O)C2=CC3=C(CO)C(=O)C=C[C@@]3(C)CC[C@@]21C
InChIInChI=1S/C20H28O4/c1-11(2)16-18(24)17(23)14-9-13-12(10-21)15(22)5-6-19(13,3)7-8-20(14,16)4/h5-6,9,11,16-18,21,23-24H,7-8,10H2,1-4H3/t16-,17-,18+,19-,20-/m0/s1
InChIKeyIQSIJJOWDAYBIC-KNJMJIDISA-N
Species of MetaboliteComponentSourceComments
Parasola plicatilis (ncbitaxon:76939) - DOI (10.1016/j.phytol.2013.11.014)
ChEBI Ontology
Outgoing Relation(s)
Plicatilisin E (CHEBI:207326) is a organic hydroxy compound (CHEBI:33822)
IUPAC Name 
(1S,2R,3R,3aR,5aR)-1,2-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5-tetrahydro-1H-benzo[]azulen-8-one
Manual XrefsDatabases
32742611ChemSpider