(Q105351391)

English

[(1R,2R,4R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl] (E)-3-(3-methoxy-4-methylphenyl)prop-2-enoate

chemical compound

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instance of

type of chemical entity

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subclass of

chemical compound

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mass

764.325535584 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₈H₅₂O₁₆

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canonical SMILES

O=C(OC1C(OC2OC(C)C(O)C(O)C2O)CC(OCCC3=CC=C(OC)C(O)=C3)CC1COC4OCC(O)(CO)C4O)C=CC5=CC=C(C(OC)=C5)C

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isomeric SMILES

COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)C[C@@H](OCCc3ccc(OC)c(O)c3)C[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1C

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found in taxon

Marrubium alysson

1 reference

stated in

Phenylpropanoid glycosides from Marrubium alysson

Identifiers

InChI

InChI=1S/C38H52O16/c1-20-5-6-22(14-28(20)48-4)8-10-30(41)54-34-24(17-50-37-35(45)38(46,18-39)19-51-37)15-25(49-12-11-23-7-9-27(47-3)26(40)13-23)16-29(34)53-36-33(44)32(43)31(42)21(2)52-36/h5-10,13-14,21,24-25,29,31-37,39-40,42-46H,11-12,15-19H2,1-4H3/b10-8+/t21-,24+,25+,29+,31-,32+,33+,34+,35-,36-,37+,38+/m0/s1

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InChIKey

YOMBEUFTRCIMGO-CRMMGSHYSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

YOMBEUFTRCIMGO-CRMMGSHYSA-N

(Q105351391)

[(1R,2R,4R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl] (E)-3-(3-methoxy-4-methylphenyl)prop-2-enoate

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