EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:207682 - Secalonic acid H
| Formula | C32H28O14 |
| Net Charge | 0 |
| Average Mass | 636.562 |
| Monoisotopic Mass | 636.14791 |
| SMILES | COC(=O)c1c(O)c(C)cc(O)c1C(=O)c1c(O)ccc(-c2ccc3c(c2O)C(O)=C2C(=O)C[C@H](C)[C@@H](O)[C@]2(C(=O)OC)O3)c1O |
| InChI | InChI=1S/C32H28O14/c1-11-9-16(34)19(22(24(11)36)30(42)44-3)27(39)20-15(33)7-5-13(25(20)37)14-6-8-18-21(26(14)38)28(40)23-17(35)10-12(2)29(41)32(23,46-18)31(43)45-4/h5-9,12,29,33-34,36-38,40-41H,10H2,1-4H3/t12-,29+,32+/m0/s1 |
| InChIKey | ZPWLYPAANXFZTB-NRRMYFFQSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Penicillium oxalicum (ncbitaxon:69781) | - | DOI (10.3987/com-17-13758) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Secalonic acid H (CHEBI:207682) is a diterpenoid (CHEBI:23849) |
| IUPAC Name |
|---|
| methyl (3S,4R,4aR)-7-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate |