EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:81110 - Methylprotodioscin

ChEBI IDCHEBI:81110
ChEBI NameMethylprotodioscin
Stars
DownloadsMolfile
FormulaC52H86O22
Net Charge0
Average Mass1063.238
Monoisotopic Mass1062.56107
SMILES[H][C@@]12CC=C3C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@]2([H])O[C@@](CC[C@@H](C)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)(OC)[C@@H](C)[C@]12[H]
InChIInChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3/t21-,22+,23+,24+,26+,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+,52-/m1/s1
InChIKeyHSSJYSJXBOCKQM-GVTGEURHSA-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)
Methylprotodioscin (CHEBI:81110) is a steroid saponin (CHEBI:61655)
Manual XrefsDatabases
C17468KEGG COMPOUND
Registry NumbersSources
CAS:54522-52-0KEGG COMPOUND