gitaloxin (CHEBI:70996)

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CHEBI:70996 - gitaloxin

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ChEBI ID	CHEBI:70996
ChEBI Name	gitaloxin
Stars
Definition	A cardenolide glycoside that is gitoxin in which the 16β-hydroxy group has been formylated.
Last Modified	17 December 2012
Submitter	Marcus Ennis
Downloads	Molfile

Formula	C42H64O15
Net Charge	0
Average Mass	808.959
Monoisotopic Mass	808.42452
SMILES	[H]C(=O)O[C@H]1C[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@@H](O[C@H]5C[C@H](O)[C@H](O[C@H]6C[C@H](O)[C@H](O[C@H]7C[C@H](O)[C@H](O)[C@@H](C)O7)[C@@H](C)O6)[C@@H](C)O5)CC[C@]4(C)[C@@]3([H])CC[C@]2(C)[C@@]1([H])C1=CC(=O)OC1
InChI	InChI=1S/C42H64O15/c1-20-37(48)28(44)14-34(52-20)56-39-22(3)54-35(16-30(39)46)57-38-21(2)53-33(15-29(38)45)55-25-8-10-40(4)24(13-25)6-7-27-26(40)9-11-41(5)36(23-12-32(47)50-18-23)31(51-19-43)17-42(27,41)49/h12,19-22,24-31,33-39,44-46,48-49H,6-11,13-18H2,1-5H3/t20-,21-,22-,24-,25+,26+,27-,28+,29+,30+,31+,33+,34+,35+,36+,37-,38-,39-,40+,41-,42+/m1/s1
InChIKey	GZZJHPZDXZCDDA-MBJUQXSJSA-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.
Application:	cardioprotective agent Any protective agent that is able to prevent damage to the heart.

ChEBI Ontology

Outgoing Relation(s)
	gitaloxin (CHEBI:70996) has functional parent gitoxin (CHEBI:28503)
	gitaloxin (CHEBI:70996) has role metabolite (CHEBI:25212)
	gitaloxin (CHEBI:70996) is a cardenolide glycoside (CHEBI:38092)

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]-16β-(formyloxy)-14-hydroxy-5β-card-20(22)-enolide

INNs	Source
gitaloxine	ChemIDplus
gitaloxinum	ChemIDplus
gitaloxina	ChemIDplus
gitaloxin	ChemIDplus

Synonyms	Source
16-Formyl-gitoxin	ChemIDplus
Gitaloxigenin-tridigitoxosid	ChemIDplus
Gitoxin 16-formate	ChemIDplus
O¹⁶16-formylgitoxin	ChEBI

Registry Numbers	Sources
Reaxys:77277	Reaxys
CAS:3261-53-8	ChemIDplus

Citations