(Q105145834)

English

methyl (3aS,4S,5S,6E,11S,11aS)-4-[(2Z)-2-ethylidene-4-oxopentanoyl]oxy-11-hydroxy-5-[(2S)-2-methylbutoxy]-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate

chemical compound

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instance of

type of chemical entity

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subclass of

methyl 4-(2-ethylidene-4-oxopentanoyl)oxy-11-hydroxy-5-(2-methylbutoxy)-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

518.251582796 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₈H₃₈O₉

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canonical SMILES

O=C(OC)C1=CCCC(=C)C(O)C2OC(=O)C(=C)C2C(OC(=O)C(=CC)CC(=O)C)C1OCC(C)CC

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isomeric SMILES

C=C1CC/C=C(/C(=O)OC)[C@H](OC[C@@H](C)CC)[C@@H](OC(=O)/C(=C\C)CC(C)=O)[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/C28H38O9/c1-8-15(3)14-35-23-20(28(33)34-7)12-10-11-16(4)22(30)24-21(18(6)26(31)36-24)25(23)37-27(32)19(9-2)13-17(5)29/h9,12,15,21-25,30H,4,6,8,10-11,13-14H2,1-3,5,7H3/b19-9-,20-12+/t15-,21-,22-,23-,24-,25-/m0/s1

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InChIKey

KTLDWRGKFKXUSQ-DTPCYGLLSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

KTLDWRGKFKXUSQ-DTPCYGLLSA-N

(Q105145834)

methyl (3aS,4S,5S,6E,11S,11aS)-4-[(2Z)-2-ethylidene-4-oxopentanoyl]oxy-11-hydroxy-5-[(2S)-2-methylbutoxy]-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate

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