(Q105313339)

English

(1S,4aS,6S,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

chemical compound

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type of chemical entity

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subclass of

1-[6-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

684.205420452 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₄H₃₆O₁₅

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canonical SMILES

O=C(O)C1=COC(OC2OC(COC(=O)C=CC3=CC=C(O)C(O)=C3)C(O)C(O)C2O)C4C1CC(OC(=O)C=CC5=CC=C(O)C=C5)C4C

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isomeric SMILES

C[C@@H]1[C@@H](OC(=O)/C=C/c2ccc(O)cc2)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21

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found in taxon

Vitex agnus-castus

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stated in

Glucosides from Vitex agnus-castus.

stated in

Glucosides from Vitex agnus-castus.

Identifiers

InChI

InChI=1S/C34H36O15/c1-16-24(47-27(39)11-5-17-2-7-19(35)8-3-17)13-20-21(32(43)44)14-46-33(28(16)20)49-34-31(42)30(41)29(40)25(48-34)15-45-26(38)10-6-18-4-9-22(36)23(37)12-18/h2-12,14,16,20,24-25,28-31,33-37,40-42H,13,15H2,1H3,(H,43,44)/b10-6+,11-5+/t16-,20-,24+,25-,28-,29-,30+,31-,33+,34+/m1/s1

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InChIKey

WUVKQNIZPPBNHK-CRPSFWJVSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

WUVKQNIZPPBNHK-CRPSFWJVSA-N

1 reference

(Q105313339)

(1S,4aS,6S,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

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