| SpectraBase Compound ID | 4NSUPXqgEi6 |
|---|---|
| InChI | InChI=1S/C12H16O5/c13-8-6-5-7-11(8)9(17-12(7)16)3-1-2-4-10(14)15/h1,3,7-9,11,13H,2,4-6H2,(H,14,15)/b3-1-/t7-,8+,9-,11-/m0/s1 |
| InChIKey | MBJGXBXSSPCMDR-XBCXFSRYSA-N |
| Mol Weight | 240.25 g/mol |
| Molecular Formula | C12H16O5 |
| Exact Mass | 240.099774 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | xulvoGeqrD |
|---|---|
| Name | Bacillariolide III |
| Comments | Less than 3 mono-isotopic peaks |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C12H16O5 |
| InChI | InChI=1S/C12H16O5/c13-8-6-5-7-11(8)9(17-12(7)16)3-1-2-4-10(14)15/h1,3,7-9,11,13H,2,4-6H2,(H,14,15)/b3-1-/t7-,8+,9-,11-/m0/s1 |
| InChIKey | MBJGXBXSSPCMDR-XBCXFSRYSA-N |
| Molecular Weight | 240.255 g/mol |
| SMILES | OC(CC\C=C/[C@@]1(OC([C@@]2([C@]1([C@@](CC2)(O)[H])[H])[H])=O)[H])=O |
| SPLASH | splash10-0002-9000000000-7c2748f72d6fc4a23545 |
| Source of Spectrum | F-56-8094-3 |
| Synonyms | (Z)-5-[(1S,3aS,6R,6aS)-6-hydroxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl]-4-pentenoic acid (Z)-5-[(1S,3aS,6R,6aS)-6-hydroxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl]pent-4-enoic acid (Z)-5-[(1S,3aS,6R,6aS)-6-oxidanyl-3-oxidanylidene-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl]pent-4-enoic acid |
| Wiley ID | 858913 |