loading...| Preferred Name |
digitoxin |
|
| Synonyms |
3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide Digitoxin Digitoxoside Crystodigin (TN) |
|
| Definitions |
A cardenolide glycoside in which the 3beta-hydroxy group of digitoxigenin carries a 2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl trisaccharide chain. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_28544 |
|
| charge |
0 |
|
| database_cross_reference |
KEGG:C06955 Wikipedia:Digitoxin Drug_Central:881 KNApSAcK:C00003617 DrugBank:DB01396 Beilstein:76678 PMID:26573786 PMID:10438974 PMID:10687899 CAS:71-63-6 Reaxys:76678 KEGG:D00297 |
|
| formula |
C41H64O13 |
|
| has functional parent | ||
| has role | ||
| has_alternative_id |
CHEBI:23728 CHEBI:4549 |
|
| has_exact_synonym |
3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide Digitoxin |
|
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
Digitoxoside Crystodigin (TN) |
|
| has_RxCUI |
3403 |
|
| id |
CHEBI:28544 |
|
| in_subset | ||
| inchi |
InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 |
|
| inchikey |
WDJUZGPOPHTGOT-XUDUSOBPSA-N |
|
| is conjugate acid of | ||
| label |
Digitoxin digitoxin |
|
| mass |
764.93910 |
|
| monoisotopicmass |
764.43469 |
|
| notation |
CHEBI:28544 |
|
| prefixIRI |
CHEBI:28544 |
|
| prefLabel |
digitoxin |
|
| 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]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 |
|
| textual definition |
A cardenolide glycoside in which the 3beta-hydroxy group of digitoxigenin carries a 2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl trisaccharide chain. |
|
| subClassOf |