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CHEBI:81266 - Cassiaside B2

ChEBI IDCHEBI:81266
ChEBI NameCassiaside B2
Stars
DownloadsMolfile
FormulaC39H52O25
Net Charge0
Average Mass920.820
Monoisotopic Mass920.27977
SMILESCOc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1
WURCSWURCS=2.0/2,4,3/[a2122h-1b_1-5_1*O(CCCCCOCCC$6/7CCCCC$3/13$4/15)OC(/11)=O(/9)C(/5)O][a2122h-1b_1-5]/1-2-2-2/a6-b1_b3-c1_c6-d1
InChIInChI=1S/C39H52O25/c1-11-3-14(42)22-15(58-11)5-12-4-13(55-2)6-16(21(12)27(22)47)59-38-32(52)29(49)24(44)19(62-38)10-57-37-34(54)35(26(46)18(8-41)61-37)64-39-33(53)30(50)25(45)20(63-39)9-56-36-31(51)28(48)23(43)17(7-40)60-36/h3-6,17-20,23-26,28-41,43-54H,7-10H2,1-2H3/t17-,18-,19-,20-,23-,24-,25-,26-,28+,29+,30+,31-,32-,33-,34-,35+,36-,37-,38-,39+/m1/s1
InChIKeyHFJDWELARBQGBQ-PFLZFKCOSA-N
ChEBI Ontology
Outgoing Relation(s)
Cassiaside B2 (CHEBI:81266) is a oligosaccharide (CHEBI:50699)
Manual XrefsDatabases
C17674KEGG COMPOUND