| PDB CCD ID: | 1Y9 |
| Number of entries in BioLiP: | 4 |
| Chemical formula: | C12 H18 O3 |
| InChI: | InChI=1S/C12H18O3/c1-9(2)3-4-12(8-14)6-10(7-13)5-11(12)15/h3,6,8,11,13,15H,4-5,7H2,1-2H3/t11-,12-/m0/s1 |
| InChIKey: | WFKBKCXWCUVGHP-RYUDHWBXSA-N |
| SMILES: | | Software | SMILES |
|---|
| ACDLabs 12.01 | O=CC1(C=C(CC1O)CO)C\C=C(/C)C | | CACTVS 3.385 | CC(C)=CC[C]1(C=O)C=C(CO)C[CH]1O | | OpenEye OEToolkits 1.7.6 | CC(=CC[C@]1(C=C(C[C@@H]1O)CO)C=O)C | | OpenEye OEToolkits 1.7.6 | CC(=CCC1(C=C(CC1O)CO)C=O)C | | CACTVS 3.385 | CC(C)=CC[C@@]1(C=O)C=C(CO)C[C@@H]1O |
|
| Name: | vibralactone, bound form;
(1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-en-1-yl)cyclopent-2-ene-1-carbaldehyde |
| ZINC: | ZINC000095920993 |
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