(Q105282071)

English

(1S,4aS,6S,7S,7aS)-6-[(E)-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-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

6-[3-(4-Methoxyphenyl)prop-2-enoyloxy]-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

536.189376464 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(1S,4aS,6S,7S,7aR)-6-[(E)-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-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₆H₃₂O₁₂

0 references

canonical SMILES

O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CC(OC(=O)C=CC4=CC=C(OC)C=C4)C3C

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isomeric SMILES

COc1ccc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@H]2C)cc1

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found in taxon

Scrophularia nodosa

1 reference

stated in

Acylated iridoid and phenylethanoid glycosides from the aerial parts of Scrophularia nodosa

Identifiers

InChI

InChI=1S/C26H32O12/c1-12-17(36-19(28)8-5-13-3-6-14(34-2)7-4-13)9-15-16(24(32)33)11-35-25(20(12)15)38-26-23(31)22(30)21(29)18(10-27)37-26/h3-8,11-12,15,17-18,20-23,25-27,29-31H,9-10H2,1-2H3,(H,32,33)/b8-5+/t12-,15-,17+,18-,20-,21-,22+,23-,25+,26+/m1/s1

0 references

InChIKey

UYZNVVOAAXRBNY-HYPXMQRMSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

UYZNVVOAAXRBNY-HYPXMQRMSA-N

1 reference

(Q105282071)

(1S,4aS,6S,7S,7aS)-6-[(E)-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-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

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