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CHEBI:208518 - Squalestatin U2
| Formula | C33H46O14 |
| Net Charge | 0 |
| Average Mass | 666.717 |
| Monoisotopic Mass | 666.28876 |
| SMILES | C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CC(O)C(C)CC(C)CC)[C@H]2O)[C@@H](O)[C@H](C)Cc1ccccc1 |
| InChI | InChI=1S/C33H46O14/c1-6-17(2)14-19(4)22(34)16-23(35)45-26-25(37)31(13-12-18(3)24(36)20(5)15-21-10-8-7-9-11-21)46-27(28(38)39)32(44,29(40)41)33(26,47-31)30(42)43/h7-11,17,19-20,22,24-27,34,36-37,44H,3,6,12-16H2,1-2,4-5H3,(H,38,39)(H,40,41)(H,42,43)/t17?,19?,20-,22?,24-,25-,26-,27-,31+,32-,33+/m1/s1 |
| InChIKey | YKYKYWTXDKTJJG-KNJUPECVSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Phomaspecies C2932 (ncbitaxon:86977) | - | PubMed (8071119) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Squalestatin U2 (CHEBI:208518) has functional parent tetracarboxylic acid (CHEBI:35742) |
| Squalestatin U2 (CHEBI:208518) is a organooxygen compound (CHEBI:36963) |
| IUPAC Name |
|---|
| (1S,3S,4S,5R,6R,7R)-4,7-dihydroxy-6-(3-hydroxy-4,6-dimethyloctanoyl)oxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid |
| Manual Xrefs | Databases |
|---|---|
| 78445413 | ChemSpider |