(Q105361541)

English

methyl (1S,4aS,6S,7R,7aS)-1-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-6-hydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[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-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxy-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

536.189376464 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

2'-O-p-Coumaroylloganin

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₆H₃₂O₁₂

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canonical SMILES

O=C(OC1C(OC2OC=C(C(=O)OC)C3CC(O)C(C)C23)OC(CO)C(O)C1O)C=CC4=CC=C(O)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]2OC(=O)/C=C\c2ccc(O)cc2)[C@H]2[C@@H]1C[C@H](O)[C@@H]2C

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found in taxon

Exacum affine

1 reference

stated in

An acetophenone glycoside from Exacum affine

Identifiers

InChI

InChI=1S/C26H32O12/c1-12-17(29)9-15-16(24(33)34-2)11-35-25(20(12)15)38-26-23(22(32)21(31)18(10-27)36-26)37-19(30)8-5-13-3-6-14(28)7-4-13/h3-8,11-12,15,17-18,20-23,25-29,31-32H,9-10H2,1-2H3/b8-5-/t12-,15+,17-,18+,20+,21+,22-,23+,25-,26-/m0/s1

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InChIKey

YTJIFMQPXOUHMD-GDVACCNBSA-N

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(Q105361541)

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

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