convallasaponin A (CHEBI:65657)

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CHEBI:65657 - convallasaponin A

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ChEBI ID	CHEBI:65657
ChEBI Name	convallasaponin A
Stars
Definition	A steroid saponin that consists of (1β,3β,5β,25S)-spirostan-1,3,17-triol attached to a β-D-glucopyranosyl-(1→2)-[β-D-xylopyranosyl-(1→3)]-6-deoxy-β-D-glucopyranosyl moiety at position 1 via a glycosidic linkage. It is isolated from the rhizomes of Convallaria majalis and exhibits significant cytotoxicity against human submandibular gland carcinoma (HSG) cells.
Last Modified	12 April 2013
Downloads	Molfile

Formula	C44H72O18
Net Charge	0
Average Mass	889.042
Monoisotopic Mass	888.47187
SMILES	[H][C@@]1(O[C@@H]2[C@@H](O[C@]3([H])OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](C)O[C@@]2([H])O[C@@H]2C[C@H](O)C[C@@]3([H])CC[C@@]4([H])[C@]5([H])C[C@]6([H])O[C@]7(CC[C@H](C)CO7)[C@@H](C)[C@]6(O)[C@@]5(C)CC[C@]4([H])[C@@]23C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI	InChI=1S/C44H72O18/c1-18-8-11-43(56-16-18)20(3)44(54)29(62-43)14-25-23-7-6-21-12-22(46)13-28(42(21,5)24(23)9-10-41(25,44)4)59-40-37(61-39-35(53)33(51)32(50)27(15-45)58-39)36(30(48)19(2)57-40)60-38-34(52)31(49)26(47)17-55-38/h18-40,45-54H,6-17H2,1-5H3/t18-,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29-,30+,31-,32+,33-,34+,35+,36-,37+,38-,39-,40-,41-,42-,43+,44+/m0/s1
InChIKey	KWCRIRHVZGFNHK-GMVTXMJESA-N

Species of Metabolite	Component	Source	Comments
Convallaria majalis (ncbitaxon:32189)	rhizome (BTO:0001181)	PubMed (17268112)

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.

ChEBI Ontology

Outgoing Relation(s)
	convallasaponin A (CHEBI:65657) has parent hydride (25S)-5β-spirostan (CHEBI:35537)
	convallasaponin A (CHEBI:65657) has role metabolite (CHEBI:25212)
	convallasaponin A (CHEBI:65657) is a 17α-hydroxy steroid (CHEBI:35342)
	convallasaponin A (CHEBI:65657) is a 3β-hydroxy steroid (CHEBI:36836)
	convallasaponin A (CHEBI:65657) is a steroid saponin (CHEBI:61655)
	convallasaponin A (CHEBI:65657) is a trisaccharide derivative (CHEBI:63571)

IUPAC Name
(1β,3β,5β,25S)-3,17-dihydroxyspirostan-1-yl β-D-glucopyranosyl-(1→2)-[β-D-xylopyranosyl-(1→3)]-6-deoxy-β-D-glucopyranoside

Synonym	Source
(25S)-3β,17α-dihydroxy-5β-spiorstan-1β-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-β-D-quinovopyranoside	ChEBI

Registry Numbers	Sources
Reaxys:10758524	Reaxys

Citations