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CHEBI:3189 - Bruceantinol

Default Structure
ChEBI IDCHEBI:3189
ChEBI NameBruceantinol
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC30H38O13
Net Charge0
Average Mass606.621
Monoisotopic Mass606.23124
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)OC(C)=O)C(=O)O[C@]4([H])C[C@@]1([H])C(C)=C(O)C(=O)C[C@]21C
InChIInChI=1S/C30H38O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,15,17,20-24,34-36H,9-11H2,1-7H3/b12-8+/t15-,17+,20+,21+,22+,23+,24-,28-,29+,30-/m0/s1
InChIKeySREUSBYRKOPNJK-AJPRWBMOSA-N
ChEBI Ontology
Outgoing Relation(s)
Bruceantinol (CHEBI:3189) is a triterpenoid (CHEBI:36615)
Synonym  Source
BruceantinolKEGG COMPOUND
Manual XrefsDatabases
C00003700KNApSAcK
C08750KEGG COMPOUND
Registry NumbersSources
CAS:53729-52-5KEGG COMPOUND