rubiarbonol A 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside (CHEBI:69511)

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CHEBI:69511 - rubiarbonol A 3-O-β-D-glucopyranosyl-(1→2)-β-D-glucopyranoside

ChEBI ID	CHEBI:69511
ChEBI Name	rubiarbonol A 3-O-β-D-glucopyranosyl-(1→2)-β-D-glucopyranoside
Stars
ASCII Name	rubiarbonol A 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside
Definition	A triterpenoid saponin with rubiarbonol A as the aglycone. It has been isolated from the roots of Rubia yunnanensis.
Last Modified	9 January 2014
Downloads	Molfile

Formula	C42H70O14
Net Charge	0
Average Mass	799.008
Monoisotopic Mass	798.47656
SMILES	[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]2([H])O[C@H]2CC[C@]3(C)C4=CC[C@@]5(C)[C@@](C)(CC[C@@]6(CO)[C@H](C(C)C)C[C@@H](O)[C@@]65[H])[C@]4([H])[C@@H](O)C[C@@]3([H])C2(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI	InChI=1S/C42H70O14/c1-19(2)21-14-23(47)35-41(7)11-8-20-28(40(41,6)12-13-42(21,35)18-45)22(46)15-26-38(3,4)27(9-10-39(20,26)5)55-37-34(32(51)30(49)25(17-44)54-37)56-36-33(52)31(50)29(48)24(16-43)53-36/h8,19,21-37,43-52H,9-18H2,1-7H3/t21-,22-,23+,24+,25+,26-,27-,28-,29+,30+,31-,32-,33+,34+,35+,36-,37-,39+,40-,41+,42+/m0/s1
InChIKey	DXTJWFNCSOUXFE-FFZXTACGSA-N

Species of Metabolite	Component	Source	Comments
Rubia yunnanensis (IPNI:765385-1)	root (BTO:0001188)	PubMed (21973054)	Methanolic extract of air dried powdered roots.

Roles Classification

Biological Roles:

plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.

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)
	rubiarbonol A 3-O-β-D-glucopyranosyl-(1→2)-β-D-glucopyranoside (CHEBI:69511) has functional parent rubiarbonol A (CHEBI:69523)
	rubiarbonol A 3-O-β-D-glucopyranosyl-(1→2)-β-D-glucopyranoside (CHEBI:69511) has role plant metabolite (CHEBI:76924)
	rubiarbonol A 3-O-β-D-glucopyranosyl-(1→2)-β-D-glucopyranoside (CHEBI:69511) is a disaccharide derivative (CHEBI:63353)
	rubiarbonol A 3-O-β-D-glucopyranosyl-(1→2)-β-D-glucopyranoside (CHEBI:69511) is a pentacyclic triterpenoid (CHEBI:25872)
	rubiarbonol A 3-O-β-D-glucopyranosyl-(1→2)-β-D-glucopyranoside (CHEBI:69511) is a triol (CHEBI:27136)
	rubiarbonol A 3-O-β-D-glucopyranosyl-(1→2)-β-D-glucopyranoside (CHEBI:69511) is a triterpenoid saponin (CHEBI:61778)
	rubiarbonol A 3-O-β-D-glucopyranosyl-(1→2)-β-D-glucopyranoside (CHEBI:69511) is a β-D-glucoside (CHEBI:22798)

IUPAC Name
(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,6-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl 2-O-β-D-glucopyranosyl-β-D-glucopyranoside

Synonym	Source
3β,7β,19α,28-tetrahydroxyarbor-9(11)-en-3-O-β-D-glucopyranosyl-(1→2)-β-D-glucopyranoside	ChEBI

Registry Numbers	Sources
Reaxys:22020825	Reaxys

Citations