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CHEBI:1394 - 3,5-Di-O-galloyl-4-O-digalloylquinic acid

Default Structure
ChEBI IDCHEBI:1394
ChEBI Name3,5-Di-O-galloyl-4-O-digalloylquinic acid
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC35H28O22
Net Charge0
Average Mass800.587
Monoisotopic Mass800.10722
SMILESO=C(Oc1cc(C(=O)O[C@H]2[C@H](OC(=O)c3cc(O)c(O)c(O)c3)C[C@](O)(C(=O)O)C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)43)30(47)54-22-8-14(7-21(42)28(22)46)33(50)57-29-23(55-31(48)12-3-17(38)26(44)18(39)4-12)9-35(53,34(51)52)10-24(29)56-32(49)13-5-19(40)27(45)20(41)6-13/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/t23-,24-,29-,35+/m1/s1
InChIKeyIECIGJUPCKCYMX-ZVLUUUFJSA-N
ChEBI Ontology
Outgoing Relation(s)
3,5-Di-O-galloyl-4-O-digalloylquinic acid (CHEBI:1394) is a carbonyl compound (CHEBI:36586)
Synonym  Source
3,5-Di-O-galloyl-4-O-digalloylquinic acidKEGG COMPOUND
Manual XrefsDatabases
C00002916KNApSAcK
C10220KEGG COMPOUND
Registry NumbersSources
CAS:123134-19-0KEGG COMPOUND