EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:166677 - Grayanotoxin II

ChEBI IDCHEBI:166677
ChEBI NameGrayanotoxin II
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H32O5
Net Charge0
Average Mass352.471
Monoisotopic Mass352.22497
SMILES[H][C@@]12CC[C@]3([H])[C@@H](O)[C@@]1(C[C@H](O)[C@]1(O)C(C)(C)[C@@H](O)C[C@@]1([H])C2=C)C[C@@]3(C)O
InChIInChI=1S/C20H32O5/c1-10-11-5-6-12-16(23)19(11,9-18(12,4)24)8-15(22)20(25)13(10)7-14(21)17(20,2)3/h11-16,21-25H,1,5-9H2,2-4H3/t11-,12+,13-,14-,15-,16+,18+,19-,20-/m0/s1
InChIKeyKEOQZUCOGXIEQR-OFCBZQNDSA-N
ChEBI Ontology
Outgoing Relation(s)
Grayanotoxin II (CHEBI:166677) is a tertiary alcohol (CHEBI:26878)
IUPAC Name 
(1S,3R,4R,6S,8S,10S,13R,14R,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-pentol
Manual XrefsDatabases
16736138ChemSpider
Registry NumbersSources
CAS:4678-44-8ChemIDplus