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CHEBI:171906 - Schidigeragenin B

Default Structure
ChEBI IDCHEBI:171906
ChEBI NameSchidigeragenin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H40O4
Net Charge0
Average Mass428.613
Monoisotopic Mass428.29266
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC(=O)[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CCC(=C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O)C2
InChIInChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h16-22,24,28H,1,5-14H2,2-4H3/t16-,17+,18-,19+,20-,21-,22-,24-,25-,26+,27+/m0/s1
InChIKeyNTVAFGGHUHTGEK-ZSRPSOFJSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
Pooled sample (NCIT:C45910) MetaboLights (MTBLS2128)
blood plasma (BTO:0000131) MetaboLights (MTBLS2128)
ChEBI Ontology
Outgoing Relation(s)
Schidigeragenin B (CHEBI:171906) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
Manual XrefsDatabases
8678076ChemSpider