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CHEBI:228866 - Edpetiline

Default Structure
ChEBI IDCHEBI:228866
ChEBI NameEdpetiline
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H53NO8
Net Charge0
Average Mass591.786
Monoisotopic Mass591.37712
SMILES[H][C@@]12CC[C@]3([H])[C@](C)(O)[C@]4([H])CC[C@H](C)CN4C[C@@]3([H])[C@]1([H])C[C@@]1([H])[C@@]2([H])CC(=O)[C@@]2([H])C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]12C
InChIInChI=1S/C33H53NO8/c1-16-4-7-27-33(3,40)22-6-5-18-19(21(22)14-34(27)13-16)11-23-20(18)12-25(36)24-10-17(8-9-32(23,24)2)41-31-30(39)29(38)28(37)26(15-35)42-31/h16-24,26-31,35,37-40H,4-15H2,1-3H3/t16-,17-,18+,19+,20-,21-,22-,23-,24+,26+,27-,28+,29-,30+,31+,32+,33-/m0/s1
InChIKeyDHQFYEJMFMYGCV-RRIRULBESA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
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)
Edpetiline (CHEBI:228866) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(1R,2S,6S,9S,10S,11S,14S,15S,18S,20S,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
Manual XrefsDatabases
34990494ChemSpider