(Q105158792)

English

methyl (1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5S,6R)-5-acetyloxy-4-hydroxy-3-(3-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-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-{[5-(acetyloxy)-4-hydroxy-3-(3-hydroxybenzoyloxy)-6-(hydroxymethyl)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(OC1C(OC2OC=C(C(=O)OC)C3CC(O)C(C)C23)OC(CO)C(OC(=O)C)C1O)C=4C=CC=C(O)C4

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isomeric SMILES

COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OC(C)=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(30)8-15-16(24(33)34-3)10-35-25(19(11)15)39-26-22(38-23(32)13-5-4-6-14(29)7-13)20(31)21(36-12(2)28)18(9-27)37-26/h4-7,10-11,15,17-22,25-27,29-31H,8-9H2,1-3H3/t11-,15+,17-,18+,19+,20-,21+,22+,25-,26-/m0/s1

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InChIKey

LXDIJQSXQCZMRW-NJPZLMRLSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

LXDIJQSXQCZMRW-NJPZLMRLSA-N

(Q105158792)

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

Statements

Identifiers

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