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CHEBI:63466 - β-seco-amyrin

ChEBI IDCHEBI:63466
ChEBI Nameβ-seco-amyrin
Stars
ASCII Namebeta-seco-amyrin
DefinitionA triterpenoid that is (2S)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol substituted by methyl groups at the 1, 1, 4a, and 6 positions and substituted at position 5 by a 2-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl group.
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@@]1([H])C(C)=CC[C@@]2([H])C(C)(C)[C@@H](O)CC[C@]12C
InChIInChI=1S/C30H50O/c1-20-13-15-29(7)18-17-27(3,4)19-24(29)22(20)10-11-23-21(2)9-12-25-28(5,6)26(31)14-16-30(23,25)8/h9,23-26,31H,10-19H2,1-8H3/t23-,24-,25-,26-,29-,30+/m0/s1
InChIKeyBVMWOSNBDNNUBA-NBANTFJXSA-N
ChEBI Ontology
Outgoing Relation(s)
β-seco-amyrin (CHEBI:63466) is a octahydronaphthalenes (CHEBI:138397)
β-seco-amyrin (CHEBI:63466) is a secondary alcohol (CHEBI:35681)
β-seco-amyrin (CHEBI:63466) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(2S,4aR,5S,8aR)-1,1,4a,6-tetramethyl-5-{2-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol
Synonym  Source
8,14-secooleana-7,13-diene-3β-olSUBMITTER
UniProt Name  Source
β-seco-amyrinUniProt
Registry NumbersSources
Reaxys:10734072Reaxys
Citations