(Q105021124)

English

methyl (3aS,4S,5S,6E,11S,11aS)-5-[(2S)-butan-2-yl]oxy-4-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-11-hydroxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

methyl 5-butan-2-yloxy-4-(2,3-dimethyloxirane-2-carbonyl)oxy-11-hydroxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

478.220282668 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₅H₃₄O₉

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canonical SMILES

O=C(OC)C1=CCCC(=C)C(O)C2OC(=O)C(=C)C2C(OC(=O)C3(OC3C)C)C1OC(C)CC

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isomeric SMILES

C=C1CC/C=C(/C(=O)OC)[C@H](O[C@@H](C)CC)[C@@H](OC(=O)[C@@]2(C)O[C@H]2C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1O

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found in taxon

Tetragonotheca ludoviciana

1 reference

stated in

Melampolides from Tetragonotheca species

Tetragonotheca repanda

1 reference

stated in

Melampolides from Tetragonotheca species

Identifiers

InChI

InChI=1S/C25H34O9/c1-8-13(3)31-19-16(23(28)30-7)11-9-10-12(2)18(26)20-17(14(4)22(27)32-20)21(19)33-24(29)25(6)15(5)34-25/h11,13,15,17-21,26H,2,4,8-10H2,1,3,5-7H3/b16-11+/t13-,15-,17-,18-,19-,20-,21-,25-/m0/s1

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InChIKey

GVFLFCFXOCAPCL-HVLCKYSYSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105021124)

methyl (3aS,4S,5S,6E,11S,11aS)-5-[(2S)-butan-2-yl]oxy-4-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-11-hydroxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate

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Identifiers

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