EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:80752 - Neotigogenin

Default Structure
ChEBI IDCHEBI:80752
ChEBI NameNeotigogenin
Stars
DownloadsMolfile
FormulaC27H44O3
Net Charge0
Average Mass416.646
Monoisotopic Mass416.32905
SMILES[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O)C2
InChIInChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
InChIKeyGMBQZIIUCVWOCD-PUHUBZITSA-N
ChEBI Ontology
Outgoing Relation(s)
Neotigogenin (CHEBI:80752) is a triterpenoid (CHEBI:36615)
Manual XrefsDatabases
C16819KEGG COMPOUND
HMDB0030047HMDB
Registry NumbersSources
CAS:470-01-9KEGG COMPOUND