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CHEBI:207688 - Secalonic acid I
| 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(-c2cc(O)c3c(c2)O[C@]2(C(=O)OC)C(=C3O)C(=O)C[C@H](C)[C@H]2O)c1O |
| InChI | InChI=1S/C32H28O14/c1-11-7-16(34)21(23(25(11)37)30(42)44-3)27(39)22-15(33)6-5-14(26(22)38)13-9-17(35)20-19(10-13)46-32(31(43)45-4)24(28(20)40)18(36)8-12(2)29(32)41/h5-7,9-10,12,29,33-35,37-38,40-41H,8H2,1-4H3/t12-,29+,32+/m0/s1 |
| InChIKey | KCGPZWUHZDROQN-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 I (CHEBI:207688) is a diterpenoid (CHEBI:23849) |
| IUPAC Name |
|---|
| methyl (3S,4R,4aR)-6-[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 |