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CHEBI:3188 - Bruceantin

ChEBI IDCHEBI:3188
ChEBI NameBruceantin
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC28H36O11
Net Charge0
Average Mass548.585
Monoisotopic Mass548.22576
SMILES[H][C@]12[C@@H](O)[C@H](O)[C@@]3(C(=O)OC)OC[C@]14[C@@]3([H])[C@@H](OC(=O)/C=C(\C)C(C)C)C(=O)O[C@]4([H])C[C@@]1([H])C(C)=C(O)C(=O)C[C@]21C
InChIInChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1
InChIKeyIRQXZTBHNKVIRL-GOTQHHPNSA-N
ChEBI Ontology
Outgoing Relation(s)
Bruceantin (CHEBI:3188) is a triterpenoid (CHEBI:36615)
Synonym  Source
BruceantinKEGG COMPOUND
Manual XrefsDatabases
C08749KEGG COMPOUND
C00003699KNApSAcK
Registry NumbersSources
CAS:41451-75-6KEGG COMPOUND