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CHEBI:211643 - Sodagnitin B
| Formula | C30H40O7 |
| Net Charge | 0 |
| Average Mass | 512.643 |
| Monoisotopic Mass | 512.27740 |
| 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](O)C[C@]32C)[C@H](O)O1 |
| InChI | InChI=1S/C30H40O7/c1-15(20-13-23(33)28(4,5)37-20)19-9-8-16(26(35)36-19)24-17(31)12-22-29(24,6)11-10-21-27(2,3)25(34)18(32)14-30(21,22)7/h8,13,18-19,21-22,24,26,32,35H,1,9-12,14H2,2-7H3/t18-,19+,21+,22+,24-,26-,29-,30+/m1/s1 |
| InChIKey | GCIXVRLQNAORMG-BNKMCLKJSA-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 B (CHEBI:211643) is a triterpenoid (CHEBI:36615) |
| IUPAC Name |
|---|
| (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]-8-hydroxy-3a,6,6,9a-tetramethyl-1,3,4,5,5a,8,9,9b-octahydrocyclopenta[a]naphthalene-2,7-dione |
| Manual Xrefs | Databases |
|---|---|
| 8681330 | ChemSpider |