(Q105212501)

English

3-[(3S,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

group of stereoisomers with the chemical formula C₃₄H₄₂O₂₀

In more languages

Statements

group of stereoisomers

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1 reference

770.226943744 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₄H₄₂O₂₀

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canonical SMILES

O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=C(OC)C6

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isomeric SMILES

COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)ccc1O

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Calendula officinalis

1 reference

Anti-Inflammatory, Anti-Tumor-Promoting, and Cytotoxic Activities of Constituents of Marigold (Calendula officinalis) Flowers

Identifiers

InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3/t10-,11+,18-,20-,21+,22-,24+,25-,26+,27+,28-,31-,32+,33+,34?/m0/s1

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POMAQDQEVHXLGT-JXEZCJPXSA-N

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1 reference

17 September 2022

based on heuristic

inferred from InChIKey

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