CHEBI:27511 - thevetin B

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name thevetin B
ChEBI ID CHEBI:27511
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:3554, CHEBI:23076
Supplier Information
Download Molfile XML SDF
Formula C42H66O18
Net Charge 0
Average Mass 858.96264
Monoisotopic Mass 858.42492
InChI InChI=1S/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40-,41+,42-/m0/s1
InChIKey GZVMBXDQUQRICT-RCGIHWJFSA-N
SMILES [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@@H]1O
ChEBI Ontology
Outgoing thevetin B (CHEBI:27511) has functional parent digitoxigenin (CHEBI:42219)
thevetin B (CHEBI:27511) is a gentiobiosylthevetoside (CHEBI:24216)
thevetin B (CHEBI:27511) is a trisaccharide derivative (CHEBI:63571)
IUPAC Name
3β-[β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl-(1→4)-6-deoxy-3-O-methyl-α-L-glucopyranosyloxy]-14-hydroxy-5β-card-20(22)-enolide
Synonym Source
Thevetin B KEGG COMPOUND
Manual Xrefs Databases
C00003610 KNApSAcK
C08856 KEGG COMPOUND
C12091 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
27127-79-3 CAS Registry Number KEGG COMPOUND
27127-79-3 CAS Registry Number ChemIDplus
Last Modified
04 August 2014