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CHEBI:86719 - lignin cw compound-2023

ChEBI IDCHEBI:86719
ChEBI Namelignin cw compound-2023
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FormulaC49H52O17
Net Charge0
Average Mass912.938
Monoisotopic Mass912.32045
SMILESCOc1cc([C@@H](Oc2ccc([C@H]3Oc4c(OC)cc(/C=C/OC(C)=O)cc4[C@@H]3COC(C)=O)cc2OC)[C@H](COC(C)=O)Oc2ccc(/C=C/COC(C)=O)cc2OC)ccc1OC(C)=O
InChIInChI=1S/C49H52O17/c1-28(50)59-19-10-11-33-12-15-40(42(22-33)55-6)64-46(27-62-31(4)53)48(36-14-16-39(63-32(5)54)43(25-36)56-7)65-41-17-13-35(24-44(41)57-8)47-38(26-61-30(3)52)37-21-34(18-20-60-29(2)51)23-45(58-9)49(37)66-47/h10-18,20-25,38,46-48H,19,26-27H2,1-9H3/b11-10+,20-18+/t38-,46-,47+,48+/m0/s1
InChIKeyVIXFRJFCYLDVIJ-ITZOQFRGSA-N
ChEBI Ontology
Outgoing Relation(s)
lignin cw compound-2023 (CHEBI:86719) has functional parent hexacarboxylic acid (CHEBI:59359)
lignin cw compound-2023 (CHEBI:86719) is a organooxygen compound (CHEBI:36963)