digoxigenin monodigitoxoside (CHEBI:63496)

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CHEBI:63496 - digoxigenin monodigitoxoside

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ChEBI ID	CHEBI:63496
ChEBI Name	digoxigenin monodigitoxoside
Stars
Definition	A steroid saponin that consists of digoxigenin having a digitoxosyl residue attached at position 3.
Last Modified	12 April 2013
Submitter	Steve
Downloads	Molfile

Formula	C29H44O8
Net Charge	0
Average Mass	520.663
Monoisotopic Mass	520.30362
SMILES	[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@@]43O)[C@@]1(C)CC[C@H](O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C2
InChI	InChI=1S/C29H44O8/c1-15-26(33)22(30)13-25(36-15)37-18-6-8-27(2)17(11-18)4-5-20-21(27)12-23(31)28(3)19(7-9-29(20,28)34)16-10-24(32)35-14-16/h10,15,17-23,25-26,30-31,33-34H,4-9,11-14H2,1-3H3/t15-,17-,18+,19-,20-,21+,22+,23-,25+,26-,27+,28+,29+/m1/s1
InChIKey	JFSXBMIFXZFKHD-ZDDLGXCGSA-N

Roles Classification

Biological Roles:	metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Application:	cardioprotective agent Any protective agent that is able to prevent damage to the heart.

ChEBI Ontology

Outgoing Relation(s)
	digoxigenin monodigitoxoside (CHEBI:63496) has functional parent digoxigenin (CHEBI:42098)
	digoxigenin monodigitoxoside (CHEBI:63496) has role metabolite (CHEBI:25212)
	digoxigenin monodigitoxoside (CHEBI:63496) is a cardenolide glycoside (CHEBI:38092)
	digoxigenin monodigitoxoside (CHEBI:63496) is a digitoxoside (CHEBI:36800)
	digoxigenin monodigitoxoside (CHEBI:63496) is a monosaccharide derivative (CHEBI:63367)
	digoxigenin monodigitoxoside (CHEBI:63496) is a steroid saponin (CHEBI:61655)

IUPAC Name
(3β,5β,12β)-3-[(2,6-dideoxy-β-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxycard-20(22)-enolide

Synonyms	Source
Digoxigeninmonodigitoxoside	ChemIDplus
Digoxigenin-mono(digitoxoside)	ChemIDplus
monodigitoxosyldigoxigenin	ChEBI
3β-(β-D-ribo-2,6-dideoxy-hexopyranosyloxy)-12β,14-dihydroxy-5β,14β-card-20(22)-enolide	ChEBI

Registry Numbers	Sources
Reaxys:68482	Reaxys
CAS:5352-63-6	ChemIDplus

Citations