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CHEBI:69664 - Ligraminol B

ChEBI IDCHEBI:69664
ChEBI NameLigraminol B
Stars
DefinitionA natural product found in Acorus gramineus.
Last Modified22 September 2014
DownloadsMolfile
FormulaC28H38O14
Net Charge0
Average Mass598.598
Monoisotopic Mass598.22616
SMILESCOc1cc([C@@H]2O[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2CO)cc(OC)c1O
InChIInChI=1S/C28H38O14/c1-36-16-5-12(6-17(37-2)21(16)31)26-14(9-29)15(11-40-28-25(35)24(34)23(33)20(10-30)41-28)27(42-26)13-7-18(38-3)22(32)19(8-13)39-4/h5-8,14-15,20,23-35H,9-11H2,1-4H3/t14-,15-,20-,23-,24+,25-,26+,27+,28-/m1/s1
InChIKeyFHFLZYGQOCDSKY-FCEOPEINSA-N
Species of MetaboliteComponentSourceComments
Acorus gramineus (ncbitaxon:55184) rhizome (BTO:0001181) PubMed (21936523) 80% aqueous methanolic extract of rhizomes.
Roles Classification
Biological Role:
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)
Ligraminol B (CHEBI:69664) has role metabolite (CHEBI:25212)
Ligraminol B (CHEBI:69664) is a glycoside (CHEBI:24400)
Ligraminol B (CHEBI:69664) is a lignan (CHEBI:25036)
Synonym  Source
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R)-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triolChEBI
Citations