CHEBI:178588 - Australigenin

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Australigenin
ChEBI ID CHEBI:178588
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C27H42O4
Net Charge 0
Average Mass 430.629
Monoisotopic Mass 430.30831
InChI InChI=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
InChIKey XLHFBXMTUNORSV-XLVIIDFLSA-N
SMILES O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](CC4)(C[C@@H](O)C[C@H]5O)[H])C)(CC3)[H])[H])(C2)[H])C)([C@@H]([C@]16OCC(CC6)=C)C)[H])[H]
ChEBI Ontology
Outgoing 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 Xrefs Databases
153748 ChemSpider
LMST01080049 LIPID MAPS
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Registry Number Type Source
90865-22-8 CAS Registry Number ChemIDplus