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CHEBI:27408 - avenacin A-1
| Formula | C55H83NO21 |
| Net Charge | 0 |
| Average Mass | 1094.255 |
| Monoisotopic Mass | 1093.54576 |
| SMILES | [H][C@@]12C[C@@](C)(C=O)[C@@H](OC(=O)c3ccccc3NC)C[C@]1(C)[C@@H](O)C[C@@]1(C)[C@]3(C)CC[C@]4([H])[C@](C)(CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@]4(C)CO)[C@@]3([H])C[C@H]3O[C@@]321 |
| InChI | InChI=1S/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(20-57)71-46/h8-11,23,27-44,46-48,56-58,60-68H,12-22,24H2,1-7H3/t27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,46+,47+,48+,49+,50+,51+,52+,53-,54+,55-/m1/s1 |
| InChIKey | SYXUBXTYGFJFEH-PFTGTSLFSA-N |
| Roles Classification |
|---|
| Biological Role: | metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| avenacin A-1 (CHEBI:27408) has parent hydride oleanane (CHEBI:36481) |
| avenacin A-1 (CHEBI:27408) is a trisaccharide derivative (CHEBI:63571) |
| avenacin A-1 (CHEBI:27408) is a triterpenoid saponin (CHEBI:61778) |
| IUPAC Name |
|---|
| 3β-{[β-D-glucopyranosyl-(1→2)-[β-D-glucopyranosyl-(1→4)]-α-L-arabinopyranosyl]oxy}-16β,23-dihydroxy-30-oxo-12β,13-epoxyoleanan-21β-yl 2-(methylamino)benzoate |
| Synonym | Source |
|---|---|
| Avenacin A-1 | KEGG COMPOUND |