CHEBI:52318 - thalianol epoxide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name thalianol epoxide
ChEBI ID CHEBI:52318
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Secondary ChEBI IDs CHEBI:58889
Supplier Information
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Formula C30H50O2
Net Charge 0
Average Mass 442.71680
Monoisotopic Mass 442.38108
InChI InChI=1S/C30H50O2/c1-20(12-15-26-28(5,6)32-26)10-9-11-21(2)29(7)18-16-23-22(29)13-14-24-27(3,4)25(31)17-19-30(23,24)8/h10,21,24-26,31H,9,11-19H2,1-8H3/b20-10+/t21-,24+,25+,26?,29-,30-/m1/s1
InChIKey XKTXMMLYQVPCBO-JJDXWHOQSA-N
SMILES [H][C@@]12CCC3=C(CC[C@]3(C)[C@H](C)CC\C=C(/C)CCC3OC3(C)C)[C@@]1(C)CC[C@H](O)C2(C)C
ChEBI Ontology
Outgoing thalianol epoxide (CHEBI:52318) has functional parent thalianol (CHEBI:52317)
thalianol epoxide (CHEBI:52318) is a epoxide (CHEBI:32955)
IUPAC Name
(3R,5aR,7S,9aS)-3-[(2R,5E)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-yl]-3,6,6,9a-tetramethyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-ol
Last Modified
03 May 2018