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CHEBI:168291 - Fasciculic acid B
| Formula | C36H60O9 |
| Net Charge | 0 |
| Average Mass | 636.867 |
| Monoisotopic Mass | 636.42373 |
| SMILES | [H][C@]1([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@]2(C)C3=C(C[C@H](O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)CC(C)(O)CC(=O)O)[C@H](O)C(C)(C)C1CC3 |
| InChI | InChI=1S/C36H60O9/c1-20(10-13-26(37)32(4,5)43)21-14-15-35(8)22-11-12-25-31(2,3)30(42)24(45-29(41)19-33(6,44)18-28(39)40)17-34(25,7)23(22)16-27(38)36(21,35)9/h20-21,24-27,30,37-38,42-44H,10-19H2,1-9H3,(H,39,40)/t20-,21-,24-,25?,26-,27+,30+,33?,34-,35+,36+/m1/s1 |
| InChIKey | SWRXIGFQDQTNKP-RAOJVCEKSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Malus domestica (ncbitaxon:3750) | exocarp (BTO:0000733) | MetaboLights (MTBLS2384) | Strain: Malus x domestica Borkh. cv. Ruixue |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Fasciculic acid B (CHEBI:168291) is a triterpenoid (CHEBI:36615) |
| IUPAC Name |
|---|
| 5-[[(2R,3R,10S,12S,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| Manual Xrefs | Databases |
|---|---|
| 170473 | ChemSpider |
| Registry Numbers | Sources |
|---|---|
| CAS:126882-55-1 | ChemIDplus |