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CHEBI:2936 - Avenacin B-2

Default Structure
ChEBI IDCHEBI:2936
ChEBI NameAvenacin B-2
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC54H80O20
Net Charge0
Average Mass1049.214
Monoisotopic Mass1048.52429
SMILES[H][C@]12C[C@H]3O[C@]34[C@]3([H])C[C@@](C)(C=O)[C@@H](OC(=O)c5ccccc5)C[C@]3(C)[C@@H](O)C[C@@]4(C)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O[C@@H]3OC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]21C
InChIInChI=1S/C54H80O20/c1-48(2)29-13-16-52(6)30(17-34-54(74-34)31-18-49(3,24-57)35(71-44(66)25-11-9-8-10-12-25)20-51(31,5)32(58)19-53(52,54)7)50(29,4)15-14-33(48)72-47-43(73-46-42(65)40(63)37(60)27(22-56)69-46)38(61)28(23-67-47)70-45-41(64)39(62)36(59)26(21-55)68-45/h8-12,24,26-43,45-47,55-56,58-65H,13-23H2,1-7H3/t26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46+,47+,49+,50+,51+,52-,53+,54-/m1/s1
InChIKeyRTMPAEPNXWUCGZ-ITFDNFFVSA-N
ChEBI Ontology
Outgoing Relation(s)
Avenacin B-2 (CHEBI:2936) is a triterpenoid (CHEBI:36615)
Synonym  Source
Avenacin B-2KEGG COMPOUND
Manual XrefsDatabases
C00003503KNApSAcK
C08927KEGG COMPOUND
Registry NumbersSources
CAS:90547-93-6KEGG COMPOUND