EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:176302 - Smilanippin A

ChEBI IDCHEBI:176302
ChEBI NameSmilanippin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H64O12
Net Charge0
Average Mass724.929
Monoisotopic Mass724.43978
SMILESCC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(COC7OC(C)C(O)C(O)C7O)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C
InChIInChI=1S/C39H64O12/c1-18-8-13-39(47-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)49-36-34(45)32(43)30(41)27(50-36)17-46-35-33(44)31(42)29(40)20(3)48-35/h18-36,40-45H,6-17H2,1-5H3
InChIKeyHXATWZQZOVMWCQ-UHFFFAOYSA-N
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)
Smilanippin A (CHEBI:176302) is a steroid saponin (CHEBI:61655)
IUPAC Name 
2-methyl-6-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
Manual XrefsDatabases
HMDB0041354HMDB