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CHEBI:6090 - Jionoside B1

ChEBI IDCHEBI:6090
ChEBI NameJionoside B1
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC37H50O20
Net Charge0
Average Mass814.787
Monoisotopic Mass814.28954
SMILESCOc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O
WURCSWURCS=2.0/3,3,2/[a2122h-1b_1-5_1*OCC(CCCCCC$5/8)OC(/7)O_4*OCC=^EC(CCCCCC$6/9)O(/8)OC/3=O][a2211m-1a_1-5][a2112h-1b_1-5]/1-2-3/a3-b1_a6-c1
InChIInChI=1S/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-21(49-2)20(40)12-18)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)22(13-17)50-3/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3/b9-6+/t16-,23+,24+,26-,27-,28+,29-,30+,31+,32+,33+,34+,35+,36+,37-/m0/s1
InChIKeyFXFHFOSEURHWMO-AQHLZYGVSA-N
ChEBI Ontology
Outgoing Relation(s)
Jionoside B1 (CHEBI:6090) is a oligosaccharide (CHEBI:50699)
Synonym  Source
Jionoside B1KEGG COMPOUND
Manual XrefsDatabases
C10473KEGG COMPOUND
C00002754KNApSAcK
Registry NumbersSources
CAS:120406-37-3KEGG COMPOUND