CHEBI:166677 - Grayanotoxin II

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Grayanotoxin II
ChEBI ID CHEBI:166677
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C20H32O5
Net Charge 0
Average Mass 352.471
Monoisotopic Mass 352.22497
InChI InChI=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
InChIKey KEOQZUCOGXIEQR-OFCBZQNDSA-N
SMILES O[C@H]1[C@]23[C@@](CC[C@]1([C@](O)(C2)C)[H])(C([C@]4([C@](O)([C@@H](O)C3)C([C@@H](O)C4)(C)C)[H])=C)[H]
ChEBI Ontology
Outgoing 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 Xref Database
16736138 ChemSpider
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Registry Number Type Source
4678-44-8 CAS Registry Number ChemIDplus