20,22-dihydrodigoxin (CHEBI:71002)

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CHEBI:71002 - 20,22-dihydrodigoxin

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ChEBI ID	CHEBI:71002
ChEBI Name	20,22-dihydrodigoxin
Stars
Definition	A cardanolide glycoside that is the 20,22-dihydro derivative of digoxin.
Last Modified	10 January 2020
Submitter	Marcus Ennis
Downloads	Molfile

Formula	C41H66O14
Net Charge	0
Average Mass	782.965
Monoisotopic Mass	782.44526
SMILES	[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@@]4(C)[C@]3(O)CC[C@]4([H])C3COC(=O)C3)[C@@]1(C)CC[C@H](O[C@H]1C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O1)C2
InChI	InChI=1S/C41H66O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h19-31,33-38,42-45,47-48H,6-18H2,1-5H3/t19-,20-,21-,22?,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1
InChIKey	QYVJGQUFXQMOOE-WAFGNDRNSA-N

Roles Classification

Biological Role:

metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.

ChEBI Ontology

Outgoing Relation(s)
	20,22-dihydrodigoxin (CHEBI:71002) has functional parent digoxin (CHEBI:4551)
	20,22-dihydrodigoxin (CHEBI:71002) has role metabolite (CHEBI:25212)
	20,22-dihydrodigoxin (CHEBI:71002) is a cardanolide glycoside (CHEBI:59029)

IUPAC Name
3β-[2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyloxy]-12β,14-dihydroxy-5β-cardanolide

Synonym	Source
Dihydrodigoxin	ChemIDplus

UniProt Name	Source
dihydrodigoxin	UniProt

Registry Numbers	Sources
Reaxys:1339019	Reaxys
CAS:5297-10-9	ChemIDplus

Citations