(Q105228534)

English

[(1R,4E,4aS,5S,6S,8aR)-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] (2R)-2-hydroxy-3-methylbutanoate

chemical compound

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instance of

type of chemical entity

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subclass of

[5-Hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 2-hydroxy-3-methylbutanoate

1 reference

1 reference

558.267626784 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₇H₄₂O₁₂

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canonical SMILES

O=C(OC)C(=C)C1CCC2(C)C(OC(=O)C(O)C(C)C)CCC(=COC3OC(CO)C(O)C(O)C3O)C2C1O

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isomeric SMILES

C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)[C@H](OC(=O)[C@H](O)C(C)C)CC/C(=C\O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]1O

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found in taxon

Ixeris repens

1 reference

stated in

Sesquiterpene glycosides from Ixeris debilis and Ixeris repens

Identifiers

InChI

InChI=1S/C27H42O12/c1-12(2)19(29)25(35)39-17-7-6-14(11-37-26-23(33)22(32)21(31)16(10-28)38-26)18-20(30)15(8-9-27(17,18)4)13(3)24(34)36-5/h11-12,15-23,26,28-33H,3,6-10H2,1-2,4-5H3/b14-11+/t15-,16+,17+,18+,19+,20-,21+,22-,23+,26+,27-/m0/s1

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InChIKey

QVAZATUUVHRGFL-PJDZJGBLSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105228534)

[(1R,4E,4aS,5S,6S,8aR)-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] (2R)-2-hydroxy-3-methylbutanoate

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Identifiers

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