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CHEBI:3700 - Cimicifugoside

Default Structure
ChEBI IDCHEBI:3700
ChEBI NameCimicifugoside
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC37H54O11
Net Charge0
Average Mass674.828
Monoisotopic Mass674.36661
SMILES[H]C1(O)OC2(C[C@@H](C)[C@]3([H])[C@@]4(C)[C@H](OC(C)=O)C[C@@]56C[C@@]57CC[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@]7([H])CC=C6[C@]4(C)C[C@]3([H])O2)C2([H])OC12C
InChIInChI=1S/C37H54O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h9,17,19-21,23-30,39-42H,8,10-16H2,1-7H3/t17-,19-,20+,21+,23+,24-,25+,26+,27-,28+,29?,30?,32+,33-,34?,35-,36+,37?/m1/s1
InChIKeyXUJMHSCMPCZWOV-UJAIUVFWSA-N
ChEBI Ontology
Outgoing Relation(s)
Cimicifugoside (CHEBI:3700) is a triterpenoid (CHEBI:36615)
Synonym  Source
CimicifugosideKEGG COMPOUND
Manual XrefsDatabases
C00003509KNApSAcK
C08935KEGG COMPOUND
Registry NumbersSources
CAS:66176-93-0KEGG COMPOUND