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Chemical structure(s):
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| Pestalotinone C |
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Molecular weight: 374.82
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Iso. SMILES:
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CC1=CC(=C2C(=C1Cl)OCC3=C(C2=O)C(=C(C=C3O)O)CC=C(C)C)O
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InChI Key:
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TUBHAOLNQSKFBY-UHFFFAOYSA-N
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Can. SMILES:
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CC(=CCC1=C(C=C(C2=C1C(=O)C3=C(C(=C(C)C=C3O)Cl)OC2)O)O)C
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InChI:
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InChI=1S/C20H19ClO5/c1-9(2)4-5-11-13(22)7-14(23)12-8-26-20-17(19(25)16(11)12)15(24)6-10(3)18(20)21/h4,6-7,22-24H,5,8H2,1-3H3
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| Pestalotinone B |
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Molecular weight: 423.29
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Iso. SMILES:
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CC1=C(C2=C(C(=C1Cl)OC)C(=O)C3=C(CO2)C(=CC(=C3CC=C(C)C)O)O)Cl
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InChI Key:
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FERJMWBEYPSSTC-UHFFFAOYSA-N
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Can. SMILES:
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CC(=CCC1=C(C=C(C2=C1C(=O)C3=C(C(=C(C)C(=C3OC)Cl)Cl)OC2)O)O)C
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InChI:
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InChI=1S/C21H20Cl2O5/c1-9(2)5-6-11-13(24)7-14(25)12-8-28-21-16(19(26)15(11)12)20(27-4)17(22)10(3)18(21)23/h5,7,24-25H,6,8H2,1-4H3
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| Pestalotinone A |
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Molecular weight: 455.33
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Iso. SMILES:
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CC1=C(C(=C(C(=C1Cl)OC)C(=O)C2=C(C(=CC(=C2COC)O)O)CC=C(C)C)O)Cl
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InChI Key:
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QJWUXCMAGUBMPD-UHFFFAOYSA-N
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Can. SMILES:
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CC(=CCC1=C(C=C(C(=C1C(=O)C2=C(C(=C(C)C(=C2O)Cl)Cl)OC)COC)O)O)C
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InChI:
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InChI=1S/C22H24Cl2O6/c1-10(2)6-7-12-14(25)8-15(26)13(9-29-4)16(12)20(27)17-21(28)18(23)11(3)19(24)22(17)30-5/h6,8,25-26,28H,7,9H2,1-5H3
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