EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:212478 - Squalestatin-H1
| Formula | C25H30O13 |
| Net Charge | 0 |
| Average Mass | 538.502 |
| Monoisotopic Mass | 538.16864 |
| SMILES | C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 |
| InChI | InChI=1S/C25H30O13/c1-12(16(36-14(3)26)13(2)11-15-7-5-4-6-8-15)9-10-23-17(27)18(28)25(38-23,22(33)34)24(35,21(31)32)19(37-23)20(29)30/h4-8,13,16-19,27-28,35H,1,9-11H2,2-3H3,(H,29,30)(H,31,32)(H,33,34)/t13-,16-,17-,18-,19-,23+,24-,25+/m1/s1 |
| InChIKey | RUIMBWGGEYKRPS-UBAHACBWSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Phomaspecies (ncbitaxon:1707701) | - | PubMed (8071119) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Squalestatin-H1 (CHEBI:212478) has functional parent tetracarboxylic acid (CHEBI:35742) |
| Squalestatin-H1 (CHEBI:212478) is a organooxygen compound (CHEBI:36963) |
| IUPAC Name |
|---|
| (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid |
| Manual Xrefs | Databases |
|---|---|
| 405302 | ChemSpider |