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CHEBI:229093 - Daturilinol

ChEBI IDCHEBI:229093
ChEBI NameDaturilinol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H38O5
Net Charge0
Average Mass454.607
Monoisotopic Mass454.27192
SMILES[H][C@]12C[C@](C)(OCC1C1CCC3C4CC=C5CC=CC(=O)[C@]5(C)C4CC[C@@]31C)C(CO)C(=O)O2
InChIInChI=1S/C28H38O5/c1-26-12-11-21-17(8-7-16-5-4-6-24(30)28(16,21)3)19(26)9-10-20(26)18-15-32-27(2)13-23(18)33-25(31)22(27)14-29/h4,6-7,17-23,29H,5,8-15H2,1-3H3/t17?,18?,19?,20?,21?,22?,23-,26-,27-,28-/m0/s1
InChIKeyVSAQSLOWFUCUJI-PCFFNNTQSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
ChEBI Ontology
Outgoing Relation(s)
Daturilinol (CHEBI:229093) is a steroid lactone (CHEBI:26766)
IUPAC Name 
(1S,5S)-8-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
Manual XrefsDatabases
4475393ChemSpider