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CHEBI:4399 - Demissine

ChEBI IDCHEBI:4399
ChEBI NameDemissine
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC50H83NO20
Net Charge0
Average Mass1018.201
Monoisotopic Mass1017.55084
SMILES[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])N5C[C@@H](C)CC[C@@]5([H])[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O[C@@H]1O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O)C2
InChIInChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h20-48,52-63H,5-19H2,1-4H3/t20-,21+,22-,23-,24+,25-,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-/m0/s1
InChIKeyKWRYHKRVKRBBBU-RDQTZTQHSA-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)
Demissine (CHEBI:4399) is a steroid saponin (CHEBI:61655)
Synonym  Source
DemissineKEGG COMPOUND
Manual XrefsDatabases
C10803KEGG COMPOUND
C00002248KNApSAcK
Registry NumbersSources
CAS:6077-69-6KEGG COMPOUND