(Q104998325)

English

(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[8-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-6-yl]oxyoxane-2-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

3,4,5-Trihydroxy-6-[8-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-6-yl]oxyoxane-2-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

608.137734816 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₇H₂₈O₁₆

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canonical SMILES

O=C(O)C1OC(OC2=CC(O)=C3OC(=C(OC4OC(C)C(O)C(O)C4O)C(=O)C3=C2)C=5C=CC(O)=CC5)C(O)C(O)C1O

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isomeric SMILES

C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3c(O)cc(O[C@@H]4O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]4O)cc3c2=O)[C@H](O)[C@H](O)[C@H]1O

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found in taxon

Silybum marianum

1 reference

stated in

Flavonoids of the flowers of Silybum marianum

Identifiers

InChI

InChI=1S/C27H28O16/c1-8-14(30)16(32)19(35)26(39-8)42-23-15(31)12-6-11(40-27-20(36)17(33)18(34)24(43-27)25(37)38)7-13(29)22(12)41-21(23)9-2-4-10(28)5-3-9/h2-8,14,16-20,24,26-30,32-36H,1H3,(H,37,38)/t8-,14-,16+,17-,18+,19+,20+,24-,26-,27+/m0/s1

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InChIKey

FNISSQUPDUSCPE-XMCLBNKFSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

FNISSQUPDUSCPE-XMCLBNKFSA-N

(Q104998325)

(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[8-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-6-yl]oxyoxane-2-carboxylic acid

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Identifiers

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