(Q104963517)

English

[(1R,4R,4aR,5S,7R,8S,8aR)-4a-(acetyloxymethyl)-5-hydroxy-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

8a-[(acetyloxy)methyl]-8-hydroxy-5-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-5,6-dimethyl-hexahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl 2-methylbutanoate

1 reference

1 reference

508.26723286 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₇H₄₀O₉

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canonical SMILES

O=C1OCC(=C1)C(O)CC2(C)C(C)CC(O)C3(COC(=O)C)C2C(OC(=O)C(C)CC)CCC43OC4

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isomeric SMILES

CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](O)C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@@H]12

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found in taxon

Ajuga nipponensis

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stated in

Neo-clerodane diterpenes from Ajuga nipponensis.

Identifiers

InChI

InChI=1S/C27H40O9/c1-6-15(2)24(32)36-20-7-8-26(13-35-26)27(14-34-17(4)28)21(30)9-16(3)25(5,23(20)27)11-19(29)18-10-22(31)33-12-18/h10,15-16,19-21,23,29-30H,6-9,11-14H2,1-5H3/t15-,16+,19-,20+,21-,23+,25-,26-,27+/m0/s1

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InChIKey

CLJVKWUXMLHMNP-GFSQNQMQSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

CLJVKWUXMLHMNP-GFSQNQMQSA-N

1 reference

(Q104963517)

[(1R,4R,4aR,5S,7R,8S,8aR)-4a-(acetyloxymethyl)-5-hydroxy-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate

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Identifiers

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