(Q104392185)

English

methyl (1R,12R,13R,17S)-4-chloro-5,7,12,20,22,25-hexahydroxy-30-methyl-9,18,27-trioxo-14,29-dioxaoctacyclo[15.10.3.01,19.03,16.06,15.08,13.021,26.028,30]triaconta-3(16),4,6(15),7,19,21,23,25-octaene-13-carboxylate

group of stereoisomers with the chemical formula C₃₁H₂₃ClO₁₃

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Statements

instance of

group of stereoisomers

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subclass of

1,1,2,5-tetramethylcyclohexane monoterpenoid

1 reference

inferred from

1,1,2,5-tetramethylcyclohexane monoterpenoid

mass

638.082718476 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₁H₂₃ClO₁₃

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canonical SMILES

O=C(OC)C12OC3=C(C(O)=C(Cl)C4=C3C5C(=O)C6=C(O)C=7C(O)=CC=C(O)C7C(=O)C6(C4)C8OC58C)C(O)=C2C(=O)CCC1O

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isomeric SMILES

COC(=O)[C@@]12Oc3c(c(O)c(Cl)c4c3[C@@H]3C(=O)C5=C(O)c6c(O)ccc(O)c6C(=O)[C@@]5(C4)C4OC43C)C(O)=C1C(=O)CC[C@H]2O

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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)21(37)14-9(33)3-4-10(34)15(14)26(30)41)20(32)23(39)16-22(38)17-11(35)5-6-12(36)31(17,28(42)43-2)44-25(13)16/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

CLUNURVHNUJGKK-IZZBMYBRSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

CLUNURVHNUJGKK-IZZBMYBRSA-N

1 reference

(Q104392185)

methyl (1R,12R,13R,17S)-4-chloro-5,7,12,20,22,25-hexahydroxy-30-methyl-9,18,27-trioxo-14,29-dioxaoctacyclo[15.10.3.01,19.03,16.06,15.08,13.021,26.028,30]triaconta-3(16),4,6(15),7,19,21,23,25-octaene-13-carboxylate

Statements

Identifiers

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