| PDB CCD ID: | 9BR |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C23 H31 Cl O3 |
| InChI: | InChI=1S/C23H31ClO3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-22(26)20(14-25)18(5)21(24)23(19)27/h8,10,12,14,26-27H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+ |
| InChIKey: | MHWOMRMBQGSTFS-JTCWOHKRSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C)CCC=C(C)C)O)C=O | | CACTVS 3.385 | CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O | | OpenEye OEToolkits 2.0.6 | Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C=O | | CACTVS 3.385 | CC(C)=CCC/C(C)=C/CC\C(C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O | | ACDLabs 12.01 | CC(C)=[C@H]CCC(C)=[C@H]CCC(=[C@H]Cc1c(c(C=O)c(C)c(Cl)c1O)O)C |
|
| Name: | 3-chloro-4,6-dihydroxy-2-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde |
| ZINC: | ZINC000013368470 |
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