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CHEBI:2991 - aloin A
| Formula | C21H22O9 |
| Net Charge | 0 |
| Average Mass | 418.398 |
| Monoisotopic Mass | 418.12638 |
| SMILES | [H][C@]1([C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21 |
| InChI | InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1 |
| InChIKey | AFHJQYHRLPMKHU-OSYMLPPYSA-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. |
| Application: | laxative An agent that produces a soft formed stool, and relaxes and loosens the bowels, typically used over a protracted period, to relieve constipation. Compare with cathartic, which is a substance that accelerates defecation. A substances can be both a laxative and a cathartic. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| aloin A (CHEBI:2991) has role laxative (CHEBI:50503) |
| aloin A (CHEBI:2991) has role metabolite (CHEBI:25212) |
| aloin A (CHEBI:2991) is a C-glycosyl compound (CHEBI:20857) |
| aloin A (CHEBI:2991) is a anthracenes (CHEBI:46955) |
| aloin A (CHEBI:2991) is a cyclic ketone (CHEBI:3992) |
| aloin A (CHEBI:2991) is a phenols (CHEBI:33853) |
| Incoming Relation(s) |
| aloin (CHEBI:73222) has part aloin A (CHEBI:2991) |
| IUPAC Name |
|---|
| (1S)-1,5-anhydro-1-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-D-glucitol |
| Synonyms | Source |
|---|---|
| Barbaloin | KEGG COMPOUND |
| Aloin A | KEGG COMPOUND |
| Manual Xrefs | Databases |
|---|---|
| C10305 | KEGG COMPOUND |
| HMDB0035219 | HMDB |
| C00002797 | KNApSAcK |
| Registry Numbers | Sources |
|---|---|
| Reaxys:6077558 | Reaxys |
| CAS:1415-73-2 | KEGG COMPOUND |
| Citations |
|---|