CHEBI:27729 - digitonin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name digitonin
ChEBI ID CHEBI:27729
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:4548, CHEBI:23727
Supplier Information
Download Molfile XML SDF
Formula C56H92O29
Net Charge 0
Average Mass 1229.31228
Monoisotopic Mass 1228.572
InChI InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,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-,51+,52+,53+,54-,55+,56-/m1/s1
InChIKey UVYVLBIGDKGWPX-XJVHMSFUSA-N
SMILES [H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])[C@H](O)[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)C[C@@H](O)[C@@H](C2)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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[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 digitonin (CHEBI:27729) has functional parent digitogenin (CHEBI:28431)
digitonin (CHEBI:27729) is a pentasaccharide derivative (CHEBI:63566)
digitonin (CHEBI:27729) is a spirostanyl glycoside (CHEBI:38091)
IUPAC Name
(25R)-2α,15β-dihydroxy-5α-spirostan-3β-yl β-D-glucopyranosyl-(1→3)-β-D-galactopyranosyl-(1→2)-[β-D-xylopyranosyl-(1→3)]-β-D-glucopyranosyl-(1→4)-β-D-galactopyranoside
Synonyms Sources
Digitin ChemIDplus
Digitonin KEGG COMPOUND
Manual Xrefs Databases
C00003574 KNApSAcK
C00765 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
11024-24-1 CAS Registry Number KEGG COMPOUND
11024-24-1 CAS Registry Number ChemIDplus
78654 Beilstein Registry Number Beilstein
Last Modified
04 August 2014