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CHEBI:63464 - α-seco-amyrin

ChEBI IDCHEBI:63464
ChEBI Nameα-seco-amyrin
Stars
ASCII Namealpha-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,7R,8S,8aR)-2,4a,7,8-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@]1(CCC2=C(C)CC[C@@]3(C)CC[C@@H](C)[C@H](C)[C@@]23[H])C(C)=CC[C@@]2([H])C(C)(C)[C@@H](O)CC[C@]12C
InChIInChI=1S/C30H50O/c1-19-13-16-29(7)17-14-20(2)23(27(29)22(19)4)10-11-24-21(3)9-12-25-28(5,6)26(31)15-18-30(24,25)8/h9,19,22,24-27,31H,10-18H2,1-8H3/t19-,22+,24+,25+,26+,27+,29-,30-/m1/s1
InChIKeyBMTRRCREWLAQBX-CHJNBIAGSA-N
ChEBI Ontology
Outgoing Relation(s)
α-seco-amyrin (CHEBI:63464) is a octahydronaphthalenes (CHEBI:138397)
α-seco-amyrin (CHEBI:63464) is a secondary alcohol (CHEBI:35681)
α-seco-amyrin (CHEBI:63464) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(2S,4aR,5S,8aR)-1,1,4a,6-tetramethyl-5-{2-[(4aR,7R,8S,8aR)-2,4a,7,8-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-secoursa-7,13-diene-3β-olIUBMB
UniProt Name  Source
α-seco-amyrinUniProt
Registry NumbersSources
Reaxys:10736242Reaxys
Citations