picrotoxin   Click here for help

GtoPdb Ligand ID: 4051

Comment: Picrotoxin (C30H34O13) is an equimolar mixture of two compounds, picrotoxinin (C15H16O6) and picrotin (C15H18O7).
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES CC(=C)C1C2OC(=O)C1C1(C3(C2OC(=O)C23C(C1)O2)C)O.O=C1OC2C(C1C1(O)CC3C4(C1(C2OC4=O)C)O3)C(O)(C)C
Isomeric SMILES CC(=C)[C@@H]1C2OC(=O)C1[C@]1([C@]3([C@@H]2OC(=O)[C@]23C(C1)O2)C)O.O=C1OC2[C@H](C1[C@]1(O)C[C@@H]3[C@]4([C@@]1([C@@H]2OC4=O)C)O3)C(O)(C)C
InChI InChI=1S/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9;1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-9,18-19H,4H2,1-3H3;6-10,18H,1,4H2,2-3H3/t5-,6+,7?,8?,9-,13-,14-,15+;6?,7-,8?,9?,10+,13+,14+,15-/m10/s1
InChI Key VJKUPQSHOVKBCO-ZTYBEOBUSA-N

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