rubianol-e 3-O-(6'-O-acetyl)-beta-D-glucopyranoside (CHEBI:69507)

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CHEBI:69507 - rubianol-e 3-O-(6'-O-acetyl)-β-D-glucopyranoside

ChEBI ID	CHEBI:69507
ChEBI Name	rubianol-e 3-O-(6'-O-acetyl)-β-D-glucopyranoside
Stars
ASCII Name	rubianol-e 3-O-(6'-O-acetyl)-beta-D-glucopyranoside
Definition	A triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis.
Last Modified	9 January 2014
Downloads	Molfile

Formula	C42H66O13
Net Charge	0
Average Mass	778.977
Monoisotopic Mass	778.45034
SMILES	[H][C@@]1(O[C@H]2[C@H](OC(C)=O)C[C@]3(C)C4=CC[C@@]5(C)[C@@](C)(CC[C@@]6(COC(C)=O)[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](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
InChI	InChI=1S/C42H66O13/c1-20(2)25-15-27(47)35-41(10)12-11-24-31(40(41,9)13-14-42(25,35)19-52-22(4)44)26(46)16-30-38(6,7)36(28(53-23(5)45)17-39(24,30)8)55-37-34(50)33(49)32(48)29(54-37)18-51-21(3)43/h11,20,25-37,46-50H,12-19H2,1-10H3/t25-,26-,27+,28+,29+,30-,31-,32+,33-,34+,35+,36-,37-,39+,40-,41+,42+/m0/s1
InChIKey	MIOBGTKJTCKTTC-XADNGMGVSA-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)
	rubianol-e 3-O-(6'-O-acetyl)-β-D-glucopyranoside (CHEBI:69507) has role plant metabolite (CHEBI:76924)
	rubianol-e 3-O-(6'-O-acetyl)-β-D-glucopyranoside (CHEBI:69507) is a acetate ester (CHEBI:47622)
	rubianol-e 3-O-(6'-O-acetyl)-β-D-glucopyranoside (CHEBI:69507) is a diol (CHEBI:23824)
	rubianol-e 3-O-(6'-O-acetyl)-β-D-glucopyranoside (CHEBI:69507) is a monosaccharide derivative (CHEBI:63367)
	rubianol-e 3-O-(6'-O-acetyl)-β-D-glucopyranoside (CHEBI:69507) is a pentacyclic triterpenoid (CHEBI:25872)
	rubianol-e 3-O-(6'-O-acetyl)-β-D-glucopyranoside (CHEBI:69507) is a triterpenoid saponin (CHEBI:61778)
	rubianol-e 3-O-(6'-O-acetyl)-β-D-glucopyranoside (CHEBI:69507) is a β-D-glucoside (CHEBI:22798)

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

Synonym	Source
2α,28-diacetoxy-3β,7β,19α-trihydroxyarbor-9(11)-en-3-O-(6'-O-acetyl)-β-D-glucopyranoside	ChEBI

Registry Numbers	Sources
Reaxys:22020823	Reaxys

Citations