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CHEBI:176258 - Ponasteroside A

ChEBI IDCHEBI:176258
ChEBI NamePonasteroside A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H54O11
Net Charge0
Average Mass626.784
Monoisotopic Mass626.36661
SMILES[H][C@]1([C@@](C)(O)[C@H](O)CCC(C)C)CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C
InChIInChI=1S/C33H54O11/c1-16(2)6-7-25(37)32(5,41)24-9-11-33(42)18-12-20(35)19-13-22(43-29-28(40)27(39)26(38)23(15-34)44-29)21(36)14-30(19,3)17(18)8-10-31(24,33)4/h12,16-17,19,21-29,34,36-42H,6-11,13-15H2,1-5H3/t17-,19-,21-,22+,23+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+/m0/s1
InChIKeyCNAKQRUFJWYXIC-PPOCGGKUSA-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)
Ponasteroside A (CHEBI:176258) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Manual XrefsDatabases
HMDB0034091HMDB
19990519ChemSpider
Registry NumbersSources
CAS:20117-33-3ChemIDplus