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CHEBI:208530 - Astraeusin I

Default Structure
ChEBI IDCHEBI:208530
ChEBI NameAstraeusin I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H48O3
Net Charge0
Average Mass468.722
Monoisotopic Mass468.36035
SMILESCO[C@H]1O[C@H]([C@@H](C)[C@H]2CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC4)CC=C1C
InChIInChI=1S/C31H48O3/c1-19-9-11-24(34-27(19)33-8)20(2)21-13-17-31(7)23-10-12-25-28(3,4)26(32)15-16-29(25,5)22(23)14-18-30(21,31)6/h9,20-21,24-25,27H,10-18H2,1-8H3/t20-,21+,24-,25-,27-,29+,30+,31-/m0/s1
InChIKeyHJTGQORBOJNTSC-CNYNGXNLSA-N
Species of MetaboliteComponentSourceComments
Astraeus odoratus (ncbitaxon:265491) - DOI (10.1016/j.tet.2016.04.057)
ChEBI Ontology
Outgoing Relation(s)
Astraeusin I (CHEBI:208530) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(5R,10S,13R,14R,17R)-17-[(1S)-1-[(2S,6S)-6-methoxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]ethyl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Manual XrefsDatabases
78438452ChemSpider