(Q105152377)

English

methyl (1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate

chemical compound

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type of chemical entity

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subclass of

methyl 1-methyl-3-oxo-8-[3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

554.16355564 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

methyl (1S,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₅H₃₀O₁₄

0 references

canonical SMILES

O=C(OC)C1=COC(OC2OC(COC(=O)C3=CC=C(O)C(OC)=C3)C(O)C(O)C2O)C4C(OC(=O)CC14)C

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isomeric SMILES

COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccc(O)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(=O)O[C@@H]2C

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found in taxon

Gentiana pyrenaica

1 reference

stated in

8-epikingiside and its vanillate ester, isolated from Gentiana pyrenaica

Identifiers

InChI

InChI=1S/C25H30O14/c1-10-18-12(7-17(27)37-10)13(23(32)34-3)8-36-24(18)39-25-21(30)20(29)19(28)16(38-25)9-35-22(31)11-4-5-14(26)15(6-11)33-2/h4-6,8,10,12,16,18-21,24-26,28-30H,7,9H2,1-3H3/t10-,12-,16-,18-,19-,20+,21-,24+,25+/m1/s1

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InChIKey

LIVSNGMPJUCRLO-OBCKNDHOSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

LIVSNGMPJUCRLO-OBCKNDHOSA-N

(Q105152377)

methyl (1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate

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