EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:205409 - Sclerocitrin
| Formula | C36H22O17 |
| Net Charge | 0 |
| Average Mass | 726.555 |
| Monoisotopic Mass | 726.08570 |
| SMILES | O=C1O/C(=C(/C(=O)O)c2ccc(O)cc2)C(O)=C1C1=CC(=O)[C@]2(O)[C@H]1[C@H]1C(=O)O[C@H]3CC(=O)[C@@H]2[C@]31C1=C(O)/C(=C(\C(=O)O)c2ccc(O)cc2)OC1=O |
| InChI | InChI=1S/C36H22O17/c37-13-5-1-11(2-6-13)19(30(43)44)27-25(41)21(32(47)52-27)15-9-17(40)36(50)22(15)23-33(48)51-18-10-16(39)29(36)35(18,23)24-26(42)28(53-34(24)49)20(31(45)46)12-3-7-14(38)8-4-12/h1-9,18,22-23,29,37-38,41-42,50H,10H2,(H,43,44)(H,45,46)/b27-19+,28-20+/t18-,22+,23-,29+,35+,36-/m0/s1 |
| InChIKey | SVYYSNVOFSSGHF-VYMFFPAYSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Scleroderma citrinum (ncbitaxon:68788) | - | PubMed (15054803) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Sclerocitrin (CHEBI:205409) is a prostanoid (CHEBI:26347) |
| IUPAC Name |
|---|
| (2E)-2-[4-[(1R,2S,6S,7R,10S,13S)-13-[(5E)-5-[carboxy-(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxouran-3-yl]-2-hydroxy-3,8,12-trioxo-9-oxatetracyclo[5.5.1.02,6.010,13]tridec-4-en-5-yl]-3-hydroxy-5-oxouran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid |