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CHEBI:69514 - rubinaphthin A methyl ester

Default Structure
ChEBI IDCHEBI:69514
ChEBI Namerubinaphthin A methyl ester
Stars
DefinitionA member of the class of naphthols that is naphthalen-1-ol substituted by a β-D-glucopyranosyloxy residue at position 4 and a methoxycarbonyl group at position 2. It has been isolated from the roots of Rubia yunnanensis.
Last Modified8 January 2014
DownloadsMolfile
FormulaC18H20O9
Net Charge0
Average Mass380.349
Monoisotopic Mass380.11073
SMILESCOC(=O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O
InChIInChI=1S/C18H20O9/c1-25-17(24)10-6-11(8-4-2-3-5-9(8)13(10)20)26-18-16(23)15(22)14(21)12(7-19)27-18/h2-6,12,14-16,18-23H,7H2,1H3/t12-,14-,15+,16-,18-/m1/s1
InChIKeyZZJSOQXSWDNDJW-AEWXESQOSA-N
Species of MetaboliteComponentSourceComments
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)
rubinaphthin A methyl ester (CHEBI:69514) has role metabolite (CHEBI:25212)
rubinaphthin A methyl ester (CHEBI:69514) has role plant metabolite (CHEBI:76924)
rubinaphthin A methyl ester (CHEBI:69514) is a aromatic ester (CHEBI:62732)
rubinaphthin A methyl ester (CHEBI:69514) is a monosaccharide derivative (CHEBI:63367)
rubinaphthin A methyl ester (CHEBI:69514) is a naphthols (CHEBI:25392)
rubinaphthin A methyl ester (CHEBI:69514) is a β-D-glucoside (CHEBI:22798)
IUPAC Name 
methyl 4-(β-D-glucopyranosyloxy)-1-hydroxynaphthalene-2-carboxylate
Synonym  Source
2-carbomethoxy-1,4-naphthohydroquinone-4-O-β-D-glucopyranosideChEBI
Registry NumbersSources
Reaxys:22020808Reaxys
Citations