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CHEBI:172120 - Asperagenin

Default Structure
ChEBI IDCHEBI:172120
ChEBI NameAsperagenin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O5
Net Charge0
Average Mass448.644
Monoisotopic Mass448.31887
SMILES[H][C@@]12C[C@H](O)[C@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@]2([H])O[C@]3(CC[C@@](C)(O)CO3)[C@@H](C)[C@]12[H]
InChIInChI=1S/C27H44O5/c1-15-23-22(32-27(15)10-9-24(2,30)14-31-27)13-19-17-12-21(29)20-11-16(28)5-7-25(20,3)18(17)6-8-26(19,23)4/h15-23,28-30H,5-14H2,1-4H3/t15-,16-,17+,18-,19-,20-,21-,22-,23-,24+,25+,26-,27+/m0/s1
InChIKeyILVZNZHXRYGRGV-UYLOAILUSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
blood plasma (BTO:0000131) MetaboLights (MTBLS2128)
Pooled sample (NCIT:C45910) MetaboLights (MTBLS2128)
ChEBI Ontology
Outgoing Relation(s)
Asperagenin (CHEBI:172120) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(1R,2S,3'R,4S,6R,7S,8R,9S,12S,13R,16S,18R,19S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',16,19-triol
Manual XrefsDatabases
34985156ChemSpider
Registry NumbersSources
CAS:17305-15-6ChemIDplus