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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name rubianol-e 3-O-(6ʼ-O-acetyl)-β-D-glucopyranoside
ChEBI ID CHEBI:69507
ChEBI 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C42H66O13
Net Charge 0
Average Mass 778.96560
Monoisotopic Mass 778.45034
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
SMILES CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(COC(C)=O)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](C[C@]4(C)C3=CC[C@]21C)OC(C)=O
Metabolite of Species Details
Rubia yunnanensis (IPNI:765385-1) Found in root (BTO:0001188). Methanolic extract of air dried powdered roots. See: PubMed
Roles Classification
Biological Role(s): 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.
(via saponin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing rubianol-e 3-O-(6ʼ-O-acetyl)-β-D-glucopyranoside (CHEBI:69507) has role plant metabolite (CHEBI:76924)
rubianol-e 3-O-(6ʼ-O-acetyl)-β-D-glucopyranoside (CHEBI:69507) is a β-D-glucoside (CHEBI:22798)
rubianol-e 3-O-(6ʼ-O-acetyl)-β-D-glucopyranoside (CHEBI:69507) is a acetate ester (CHEBI:47622)
rubianol-e 3-O-(6ʼ-O-acetyl)-β-D-glucopyranoside (CHEBI:69507) is a diol (CHEBI:23824)
rubianol-e 3-O-(6ʼ-O-acetyl)-β-D-glucopyranoside (CHEBI:69507) is a monosaccharide derivative (CHEBI:63367)
rubianol-e 3-O-(6ʼ-O-acetyl)-β-D-glucopyranoside (CHEBI:69507) is a pentacyclic triterpenoid (CHEBI:25872)
rubianol-e 3-O-(6ʼ-O-acetyl)-β-D-glucopyranoside (CHEBI:69507) is a triterpenoid saponin (CHEBI:61778)
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-(6ʼ-O-acetyl)-β-D-glucopyranoside ChEBI
Registry Number Type Source
22020823 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21973054 PubMed citation Europe PMC
Last Modified
09 January 2014