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CHEBI:228892 - Neoruscogenin

Default Structure
ChEBI IDCHEBI:228892
ChEBI NameNeoruscogenin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H40O4
Net Charge0
Average Mass428.613
Monoisotopic Mass428.29266
SMILES[H][C@@]12CC=C3C[C@@H](O)C[C@@H](O)[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@]2([H])O[C@]3(CCC(=C)CO3)[C@@H](C)[C@]12[H]
InChIInChI=1S/C27H40O4/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/h5,16,18-24,28-29H,1,6-14H2,2-4H3/t16-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1
InChIKeyALTRINCJVPIQNK-NHIXJPGBSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
ChEBI Ontology
Outgoing Relation(s)
Neoruscogenin (CHEBI:228892) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol
Manual XrefsDatabases
8086125ChemSpider
LMST01080048LIPID MAPS