(Q105222604)

English

[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-6-(3-acetyloxy-3-methylbutanoyl)oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] (3R)-3-methylpentanoate

chemical compound

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instance of

type of chemical entity

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1 reference

[4-(acetyloxymethyl)-6-(3-acetyloxy-3-methylbutanoyl)oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylpentanoate

1 reference

based on heuristic

inferred from SMILES

mass

494.215197288 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-6-(3-acetyloxy-3-methylbutanoyl)oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] (3S)-3-methylpentanoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₅H₃₄O₁₀

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canonical SMILES

O=C(OCC1=COC(OC(=O)CC(C)CC)C2C1=CC(OC(=O)CC(OC(=O)C)(C)C)C32OC3)C

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isomeric SMILES

CC[C@@H](C)CC(=O)O[C@@H]1OC=C(COC(C)=O)C2=C[C@H](OC(=O)CC(C)(C)OC(C)=O)[C@]3(CO3)[C@H]21

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found in taxon

Valeriana jatamansi

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stated in

Iridoids from the rhizomes and roots of Valeriana jatamansi

Identifiers

InChI

InChI=1S/C25H34O10/c1-7-14(2)8-20(28)34-23-22-18(17(12-31-23)11-30-15(3)26)9-19(25(22)13-32-25)33-21(29)10-24(5,6)35-16(4)27/h9,12,14,19,22-23H,7-8,10-11,13H2,1-6H3/t14-,19+,22-,23+,25-/m1/s1

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InChIKey

QJEWSMDVLSEWAR-NUXWWDJCSA-N

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1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105222604)

[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-6-(3-acetyloxy-3-methylbutanoyl)oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] (3R)-3-methylpentanoate

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