(Q105351675)

English

[(1S,2R,4S,7S,8S,11R,12R,13R,18R,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-5,15,19-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-5,15,19-trioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icosan-13-yl acetate

1 reference

based on heuristic

inferred from SMILES

mass

530.215197288 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₈H₃₄O₁₀

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canonical SMILES

O=C(OC1CC(=O)OC(C)(C)C2C(=O)C(O)C3(C)C(CCC4(C)C(OC(=O)C5OC543)C6=COC=C6)C12C)C

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isomeric SMILES

CC(=O)O[C@@H]1CC(=O)OC(C)(C)[C@@H]2C(=O)[C@H](O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@@]12C

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found in taxon

mandarin orange

1 reference

stated in

Metabolism of limonoids in the citrus hybrid calamondin

Citrus × deliciosa

1 reference

stated in

Metabolism of limonoids in the citrus hybrid calamondin

Identifiers

InChI

InChI=1S/C28H34O10/c1-13(29)35-16-11-17(30)37-24(2,3)19-18(31)20(32)27(6)15(26(16,19)5)7-9-25(4)21(14-8-10-34-12-14)36-23(33)22-28(25,27)38-22/h8,10,12,15-16,19-22,32H,7,9,11H2,1-6H3/t15-,16-,19+,20+,21+,22-,25+,26+,27+,28-/m1/s1

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InChIKey

YPHAJDCSYYPMSC-JQKCDADCSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105351675)

[(1S,2R,4S,7S,8S,11R,12R,13R,18R,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-5,15,19-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate

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Identifiers

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