(Q104392187)

English

methyl (1R,7S,8R,17S,28S,30R)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-methyl-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate

chemical compound

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Statements

instance of

type of chemical entity

0 references

1 reference

638.082718476 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₁H₂₃ClO₁₃

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canonical SMILES

O=C(OC)C12OC=3C(Cl)=C4C(=C(O)C3C(O)=C2C(=O)CCC1O)C5C(=O)C6=C(O)C=7C(O)=CC=C(O)C7C(=O)C6(C4)C8OC58C

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isomeric SMILES

COC(=O)[C@]12Oc3c(Cl)c4c(c(O)c3C(O)=C1C(=O)CC[C@H]2O)[C@@H]1C(=O)C2=C(O)c3c(O)ccc(O)c3C(=O)[C@@]2(C4)[C@@H]2O[C@]12C

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found in taxon

Cercospora beticola

2 references

stated in

Cercospora beticola toxins III. Purification, thin-layer and high performance liquid chromatographic analyses

stated in

Structures of the beticolins, the yellow toxins produced by Cercospora beticola

Identifiers

InChI

InChI=1S/C31H23ClO13/c1-29-18-13-8(7-30(27(29)45-29)19(24(18)40)22(38)14-9(33)3-4-10(34)15(14)26(30)41)20(32)25-16(21(13)37)23(39)17-11(35)5-6-12(36)31(17,44-25)28(42)43-2/h3-4,12,18,27,33-34,36-39H,5-7H2,1-2H3/t12-,18-,27-,29-,30+,31-/m1/s1

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InChIKey

KWKVKMGRGLNLIZ-LQQCKAEVSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

KWKVKMGRGLNLIZ-LQQCKAEVSA-N

1 reference

(Q104392187)

methyl (1R,7S,8R,17S,28S,30R)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-methyl-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate

Statements

Identifiers

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