CHEBI:4399 - Demissine

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ChEBI Name Demissine
ChEBI ID CHEBI:4399
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C50H83NO20
Net Charge 0
Average Mass 1018.191
Monoisotopic Mass 1017.55084
InChI InChI=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
InChIKey KWRYHKRVKRBBBU-RDQTZTQHSA-N
SMILES C[C@@H]1[C@@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via saponin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Demissine (CHEBI:4399) is a steroid saponin (CHEBI:61655)
Synonym Source
Demissine KEGG COMPOUND
Manual Xrefs Databases
C00002248 KNApSAcK
C10803 KEGG COMPOUND
View more database links
Registry Number Type Source
6077-69-6 CAS Registry Number KEGG COMPOUND
Last Modified
28 July 2014