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CHEBI:178588 - Australigenin

Default Structure
ChEBI IDCHEBI:178588
ChEBI NameAustraligenin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H42O4
Net Charge0
Average Mass430.629
Monoisotopic Mass430.30831
SMILES[H][C@@]12CC[C@@]3([H])[C@]4([H])C[C@]5([H])O[C@]6(CCC(=C)CO6)[C@@H](C)[C@]5([H])[C@@]4(C)CC[C@]3([H])[C@@]1(C)[C@H](O)C[C@H](O)C2
InChIInChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h16-24,28-29H,1,5-14H2,2-4H3/t16-,17-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1
InChIKeyXLHFBXMTUNORSV-XLVIIDFLSA-N
ChEBI Ontology
Outgoing Relation(s)
Australigenin (CHEBI:178588) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16R,18S)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16-diol
Manual XrefsDatabases
153748ChemSpider
LMST01080049LIPID MAPS
Registry NumbersSources
CAS:90865-22-8ChemIDplus