(Q104994155)

English

(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[3,3a-b]oxirene-3-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

4,5-diacetyloxy-6-[3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[3,3a-b]oxirene-3-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

548.225761972 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₈H₃₆O₁₁

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canonical SMILES

O=C1OC(C)(C)C(CC(=O)OC)C(C=C1)(C)C2C(=C)C34OC4CC(C(=O)O)C3(C)C(OC(=O)C)C2OC(=O)C

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isomeric SMILES

C=C1[C@@H]([C@@]2(C)C=CC(=O)OC(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](C(=O)O)C[C@H]3O[C@]132

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found in taxon

Munronia pinnata

1 reference

stated in

Bioactive Limonoid Constituents of Munronia henryi

Identifiers

InChI

InChI=1S/C28H36O11/c1-13-21(26(6)10-9-19(31)39-25(4,5)17(26)12-20(32)35-8)22(36-14(2)29)23(37-15(3)30)27(7)16(24(33)34)11-18-28(13,27)38-18/h9-10,16-18,21-23H,1,11-12H2,2-8H3,(H,33,34)/t16-,17-,18+,21+,22+,23-,26-,27+,28+/m0/s1

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InChIKey

FERCDEWAQLVSBE-LELWZTHMSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

FERCDEWAQLVSBE-LELWZTHMSA-N

1 reference

(Q104994155)

(1aR,3R,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[3,3a-b]oxirene-3-carboxylic acid

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