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CHEBI:177433 - actodigin

ChEBI IDCHEBI:177433
ChEBI Nameactodigin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H44O9
Net Charge0
Average Mass536.662
Monoisotopic Mass536.29853
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](C5=CCOC5=O)CC[C@]34O)[C@@]1(C)CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2
InChIInChI=1S/C29H44O9/c1-27-9-5-16(37-26-24(33)23(32)22(31)21(14-30)38-26)13-15(27)3-4-20-19(27)6-10-28(2)18(7-11-29(20,28)35)17-8-12-36-25(17)34/h8,15-16,18-24,26,30-33,35H,3-7,9-14H2,1-2H3/t15-,16+,18-,19+,20-,21-,22-,23+,24-,26-,27+,28-,29+/m1/s1
InChIKeyACLJAFRNPZVVIW-ADFGDECNSA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) sausage (ENVO:00002166) MetaboLights (MTBLS2871)
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
actodigin (CHEBI:177433) is a steroid saponin (CHEBI:61655)
IUPAC Name 
4-[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-uran-5-one
Manual XrefsDatabases
D02763KEGG DRUG
10128567ChemSpider
Registry NumbersSources
CAS:36983-69-4ChemIDplus