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CHEBI:52317 - thalianol

ChEBI IDCHEBI:52317
ChEBI Namethalianol
Stars
Secondary ChEBI IDCHEBI:58888
Last Modified15 April 2013
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC30H50O
Net Charge0
Average Mass426.729
Monoisotopic Mass426.38617
SMILES[H][C@@]12CCC3=C(CC[C@]3(C)[C@H](C)CC/C=C(\C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2(C)C
InChIInChI=1S/C30H50O/c1-21(2)11-9-12-22(3)13-10-14-23(4)29(7)19-17-25-24(29)15-16-26-28(5,6)27(31)18-20-30(25,26)8/h11,13,23,26-27,31H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,26+,27+,29-,30-/m1/s1
InChIKeyDGAGPZOBTQYNRE-VMSIWEJCSA-N
ChEBI Ontology
Outgoing Relation(s)
thalianol (CHEBI:52317) is a tricyclic triterpenoid (CHEBI:52340)
Incoming Relation(s)
thaliandiol (CHEBI:73157) has functional parent thalianol (CHEBI:52317)
thalianol epoxide (CHEBI:52318) has functional parent thalianol (CHEBI:52317)
IUPAC Name 
(3R,5aR,7S,9aS)-3-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3,6,6,9a-tetramethyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-ol
Synonyms  Source
(3S,13S,14R)-malabarica-8,17,21-trien-3-olChEBI
(13R,14R,17E)-podioda-8,17,21-trien-3β-olChEBI
UniProt Name  Source
thalianolUniProt
Registry NumbersSources
Beilstein:9672077Beilstein