(Q104990295)

English

methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

chemical compound

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instance of

type of chemical entity

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subclass of

methyl 4a,7-dihydroxy-6-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,5H,6H,7aH-cyclopenta[c]pyran-4-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

582.194855768 dalton

1 reference

1 reference

methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,5H,6H,7aH-cyclopenta[c]pyran-4-carboxylate

1 reference

1 reference

C₂₇H₃₄O₁₄

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canonical SMILES

O=C(OC1CC2(O)C(=COC(OC3OC(CO)C(O)C(O)C3O)C2C1(O)C)C(=O)OC)C=CC4=CC=C(OC)C=C4

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isomeric SMILES

COC(=O)C1=CO[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]2[C@]1(O)C[C@H](OC(=O)/C=C/c1ccc(OC)cc1)[C@]2(C)O

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found in taxon

Bouchea fluminensis

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stated in

Iridoid glucosides from Bouchea fluminensis

Citharexylum spinosum

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stated in

A new flavone 6-glucoside from Citharexylum subserratum

Bouchea pseudogervao

1 reference

stated in

Iridoid glucosides from Bouchea fluminensis

Identifiers

InChI

InChI=1S/C27H34O14/c1-26(34)17(40-18(29)9-6-13-4-7-14(36-2)8-5-13)10-27(35)15(23(33)37-3)12-38-25(22(26)27)41-24-21(32)20(31)19(30)16(11-28)39-24/h4-9,12,16-17,19-22,24-25,28,30-32,34-35H,10-11H2,1-3H3/b9-6+/t16-,17-,19+,20-,21-,22+,24-,25-,26-,27-/m0/s1

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InChIKey

DVQVHBAATHWQAS-FZQVZOQKSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

DVQVHBAATHWQAS-FZQVZOQKSA-N

1 reference

(Q104990295)

methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

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