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CHEBI:2513 - agavoside A

ChEBI IDCHEBI:2513
ChEBI Nameagavoside A
Stars
DefinitionA steroid saponin that consists of (25R)-5α-spirostan-3β-ol substituted by an oxo group at position 12 and a β-D-galactopyranosyl moiety at position 3 via a glycosidic linkage.
Last Modified28 July 2014
DownloadsMolfile
FormulaC33H52O9
Net Charge0
Average Mass592.770
Monoisotopic Mass592.36113
SMILES[H][C@@]12CC[C@]3([H])[C@]([H])(CC(=O)[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[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C2
InChIInChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)12-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)8-9-31(18,3)21(20)13-25(35)32(22,26)4/h16-24,26-30,34,36-38H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24-,26+,27+,28+,29-,30-,31+,32-,33-/m1/s1
InChIKeyNVCUAFIUMZCPGV-RGIGLGGVSA-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)
agavoside A (CHEBI:2513) has parent hydride (25R)-5α-spirostan (CHEBI:35539)
agavoside A (CHEBI:2513) is a monosaccharide derivative (CHEBI:63367)
agavoside A (CHEBI:2513) is a oxaspiro compound (CHEBI:37948)
agavoside A (CHEBI:2513) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(25R)-12-oxo-5α-spirostan-3β-yl β-D-galactopyranoside
Synonyms  Source
Agavoside AKEGG COMPOUND
Agavosid AChemIDplus
Manual XrefsDatabases
C08885KEGG COMPOUND
C00003562KNApSAcK
Registry NumbersSources
CAS:56857-65-9KEGG COMPOUND
CAS:56857-65-9ChemIDplus