EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:139282 - G(8-O-4)S(8-O-4)S(8-5)G

ChEBI IDCHEBI:139282
ChEBI NameG(8-O-4)S(8-O-4)S(8-5)G
Stars
Last Modified12 December 2017
Submittermwilliams
DownloadsMolfile
FormulaC42H50O16
Net Charge0
Average Mass810.846
Monoisotopic Mass810.30989
SMILESCOc1cc(C(O)C(CO)Oc2c(OC)cc(C(O)C(CO)Oc3c(OC)cc(C4Oc5c(OC)cc(/C=C/CO)cc5C4CO)cc3OC)cc2OC)ccc1O
InChIInChI=1S/C42H50O16/c1-50-29-14-23(9-10-28(29)47)37(48)35(20-45)56-41-31(52-3)15-24(16-32(41)53-4)38(49)36(21-46)57-42-33(54-5)17-25(18-34(42)55-6)39-27(19-44)26-12-22(8-7-11-43)13-30(51-2)40(26)58-39/h7-10,12-18,27,35-39,43-49H,11,19-21H2,1-6H3/b8-7+
InChIKeyAYCSOMRJNQMNPV-BQYQJAHWSA-N
ChEBI Ontology
Outgoing Relation(s)
G(8-O-4)S(8-O-4)S(8-5)G (CHEBI:139282) is a lignan (CHEBI:25036)