(Q105232250)

English

methyl (1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-(3-hydroxybenzoyl)oxyoxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

methyl 1-({6-[(acetyloxy)methyl]-4,5-dihydroxy-3-(3-hydroxybenzoyloxy)oxan-2-yl}oxy)-6-hydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

552.184291084 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₆H₃₂O₁₃

0 references

canonical SMILES

O=C(OC)C1=COC(OC2OC(COC(=O)C)C(O)C(O)C2OC(=O)C=3C=CC=C(O)C3)C4C1CC(O)C4C

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isomeric SMILES

COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2cccc(O)c2)[C@H]2[C@@H]1C[C@H](O)[C@@H]2C

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found in taxon

Gentiana verna

1 reference

stated in

Two iridoid glucosides from Gentiana verna

Identifiers

InChI

InChI=1S/C26H32O13/c1-11-17(29)8-15-16(24(33)34-3)9-36-25(19(11)15)39-26-22(38-23(32)13-5-4-6-14(28)7-13)21(31)20(30)18(37-26)10-35-12(2)27/h4-7,9,11,15,17-22,25-26,28-31H,8,10H2,1-3H3/t11-,15+,17-,18+,19+,20+,21-,22+,25-,26-/m0/s1

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InChIKey

QZOWXVWZQQHCEK-ITKBBIFCSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105232250)

methyl (1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-4,5-dihydroxy-3-(3-hydroxybenzoyl)oxyoxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Statements

Identifiers

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