(Q105281434)

English

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

1 reference

based on heuristic

inferred from SMILES

mass

564.184291084 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₇H₃₂O₁₃

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canonical SMILES

O=C(OCC1OC(OC2OC=C(C(=O)OC)C3C(O)C=C(CO)C23)C(O)C(O)C1O)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](COC(=O)/C=C/c3ccc(OC)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@@H](O)[C@H]12

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found in taxon

Oldenlandia herbacea var. herbacea

1 reference

stated in

A new acylated flavonol glycoside and antioxidant effects of Hedyotis diffusa

Identifiers

InChI

InChI=1S/C27H32O13/c1-35-15-6-3-13(4-7-15)5-8-19(30)37-12-18-22(31)23(32)24(33)27(39-18)40-26-20-14(10-28)9-17(29)21(20)16(11-38-26)25(34)36-2/h3-9,11,17-18,20-24,26-29,31-33H,10,12H2,1-2H3/b8-5+/t17-,18-,20-,21+,22-,23+,24-,26+,27+/m1/s1

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InChIKey

UYGZHMMKMWSURB-BIIYMWGFSA-N

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(Q105281434)

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

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