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CHEBI:63461 - achilleol B

ChEBI IDCHEBI:63461
ChEBI Nameachilleol B
Stars
DefinitionA tricyclic triterpenoid formed probably by cyclisation of (3S)-2,3-epoxy-2,3-dihydrosqualene to form an olean-13-yl cation with subsequent cleavage of the 8-14 and 9-10 bonds.
Last Modified7 September 2017
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC30H50O
Net Charge0
Average Mass426.729
Monoisotopic Mass426.38617
SMILES[H][C@@]12CC(C)(C)CC[C@]1(C)CCC(C)=C2CC/C=C(\C)CC[C@]1([H])C(=C)CC[C@H](O)C1(C)C
InChIInChI=1S/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,25-27,31H,3,9,11-20H2,1-2,4-8H3/b21-10+/t25-,26+,27+,30+/m1/s1
InChIKeyOPDQSNQDIGJUIR-FEHKDBFISA-N
ChEBI Ontology
Outgoing Relation(s)
achilleol B (CHEBI:63461) is a octahydronaphthalenes (CHEBI:138397)
achilleol B (CHEBI:63461) is a tricyclic triterpenoid (CHEBI:52340)
IUPAC Name 
(1S,3R)-2,2-dimethyl-4-methylidene-3-{(3E)-3-methyl-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]hex-3-en-1-yl}cyclohexanol
UniProt Name  Source
achilleol BUniProt
Citations