(Q105352559)

English

[(3aS,5aR,6R,9R,9aS,9bS)-5a-methyl-3-methylidene-2-oxo-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-6-yl] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate

chemical compound

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instance of

type of chemical entity

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subclass of

5a-methyl-3-methylidene-2-oxo-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-3aH-naphtho[1,2-b]furan-6-yl 2-hydroxy-3-(4-hydroxyphenyl)propanoate

1 reference

1 reference

592.25197672 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₀H₄₀O₁₂

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canonical SMILES

O=C1OC2C(C1=C)CCC3(C)C(OC(=O)C(O)CC4=CC=C(O)C=C4)CCC(COC5OC(CO)C(O)C(O)C5O)C23

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isomeric SMILES

C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]1OC(=O)[C@H](O)Cc1ccc(O)cc1

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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/C30H40O12/c1-14-18-9-10-30(2)21(41-28(38)19(33)11-15-3-6-17(32)7-4-15)8-5-16(22(30)26(18)42-27(14)37)13-39-29-25(36)24(35)23(34)20(12-31)40-29/h3-4,6-7,16,18-26,29,31-36H,1,5,8-13H2,2H3/t16-,18-,19+,20+,21+,22+,23+,24-,25+,26-,29+,30-/m0/s1

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InChIKey

YQSLXBBQBWWTOW-MYWCIINYSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

YQSLXBBQBWWTOW-MYWCIINYSA-N

(Q105352559)

[(3aS,5aR,6R,9R,9aS,9bS)-5a-methyl-3-methylidene-2-oxo-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-6-yl] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate

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