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CHEBI:203003 - Sodagnitin D
| Formula | C36H48O11 |
| Net Charge | 0 |
| Average Mass | 656.769 |
| Monoisotopic Mass | 656.31966 |
| SMILES | C=C(C1=CC(=O)C(C)(C)O1)[C@@H]1CC=C([C@@H]2C(=O)C[C@H]3[C@@]2(C)CC[C@H]2C(C)(C)C(=O)[C@H](OC(=O)CC(C)(O)CC(=O)O)C[C@]32C)[C@H](O)O1 |
| InChI | InChI=1S/C36H48O11/c1-18(22-14-26(38)33(4,5)47-22)21-10-9-19(31(43)46-21)29-20(37)13-25-35(29,7)12-11-24-32(2,3)30(42)23(15-36(24,25)8)45-28(41)17-34(6,44)16-27(39)40/h9,14,21,23-25,29,31,43-44H,1,10-13,15-17H2,2-8H3,(H,39,40)/t21-,23+,24-,25-,29+,31+,34?,35+,36-/m0/s1 |
| InChIKey | RDIRGIFRWPIZQB-WIVJLBMXSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Calonarius sodagnitus (ncbitaxon:201461) | - | DOI (10.1002/(sici)1099-0690(199901)1999:1<255::aid-ejoc255>3.0.co;2-6) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Sodagnitin D (CHEBI:203003) is a triterpenoid (CHEBI:36615) |
| IUPAC Name |
|---|
| 5-[[(3R,3aR,5aR,8R,9aR,9bR)-3-[(2S,6R)-2-[1-(5,5-dimethyl-4-oxouran-2-yl)ethenyl]-6-hydroxy-3,6-dihydro-2H-pyran-5-yl]-3a,6,6,9a-tetramethyl-2,7-dioxo-1,3,4,5,5a,8,9,9b-octahydrocyclopenta[a]naphthalen-8-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| Manual Xrefs | Databases |
|---|---|
| 8683916 | ChemSpider |