(Q104941293)

English

Methyl (1S,3aS,4aR,4bR,6S,6aR,9S,9aR,9bR,11aS)-1-(3-furanyl)tetradecahydro-6-hydroxy-4b,7,7,9a,11a-pentamethyl-3,5-dioxofuro[3',4':5,6]naphth[2,1-c]oxireno[d]pyran-9-acetate

chemical compound

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Statements

instance of

type of chemical entity

0 references

1 reference

502.220282668 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₇H₃₄O₉

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canonical SMILES

O=C(OC)CC1OC(C)(C)C2C(O)C(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC534)C6=COC=C6)C12C

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isomeric SMILES

COC(=O)C[C@@H]1OC(C)(C)[C@H]2[C@H](O)C(=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/C27H34O9/c1-23(2)18-17(29)19(30)26(5)14(25(18,4)15(35-23)11-16(28)32-6)7-9-24(3)20(13-8-10-33-12-13)34-22(31)21-27(24,26)36-21/h8,10,12,14-15,17-18,20-21,29H,7,9,11H2,1-6H3/t14-,15+,17+,18-,20+,21-,24+,25+,26+,27-/m1/s1

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InChIKey

BPAWUWIFAKISJD-HTWQUKHMSA-N

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CAS Registry Number

111004-32-1

1 reference

stated in

CAS (formerly Chemical Abstracts Service)

25 January 2022

1 reference

17 September 2022

inferred from InChIKey

DSSTox substance ID

DTXSID401099024

1 reference

matched by identifier from

InChIKey

BPAWUWIFAKISJD-HTWQUKHMSA-N

(Q104941293)

Methyl (1S,3aS,4aR,4bR,6S,6aR,9S,9aR,9bR,11aS)-1-(3-furanyl)tetradecahydro-6-hydroxy-4b,7,7,9a,11a-pentamethyl-3,5-dioxofuro[3',4':5,6]naphth[2,1-c]oxireno[d]pyran-9-acetate

Statements

Identifiers

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